(4S)-4-[[(2S)-2-azanyl-6-(2-phenylethanoylamino)hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-6-(2-phenylethanoylamino)hexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-azanyl-6-(2-phenylethanoylamino)hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-6-(2-phenylethanoylamino)hexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-4-guanidino-1-[[(1S)-1-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-5-[(2-phenylacetyl)amino]pentyl]carbamoyl]butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-amino-1-oxo-6-[(1-oxo-2-phenylethyl)amino]hexyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-6-[(1-oxo-2-phenylethyl)amino]hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-6-[(2-phenylacetyl)amino]hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-4-guanidino-1-[[(1S)-1-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-5-[(2-phenylacetyl)amino]pentyl]carbamoyl]butyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-(methylthio)propyl]amino]-5-keto-valeric acid Formula: C61H89N13O14S MolecularWeight: 1260.50306

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCNC(=O)CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CC3=CC=CC=C3)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC3=CC=CC=C3)N

InChI

InChI=1S/C61H89N13O14S/c1-37(2)52(74-53(80)38(3)68-55(82)47(29-33-89-4)71-58(85)46(27-28-51(78)79)69-54(81)43(62)20-11-13-30-65-49(76)35-39-16-7-5-8-17-39)59(86)72-45(22-15-32-67-61(63)64)56(83)70-44(21-12-14-31-66-50(77)36-40-18-9-6-10-19-40)57(84)73-48(60(87)88)34-41-23-25-42(75)26-24-41/h5-10,16-19,23-26,37-38,43-48,52,75H,11-15,20-22,27-36,62H2,1-4H3,(H,65,76)(H,66,77)(H,68,82)(H,69,81)(H,70,83)(H,71,85)(H,72,86)(H,73,84)(H,74,80)(H,78,79)(H,87,88)(H4,63,64,67)/t38-,43-,44-,45-,46-,47-,48-,52-/m0/s1