(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-5-hydroxy-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-hydroxy-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-hydroxy-5-keto-pentanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-4-methyl-valeric acid Formula: C45H73N13O14 MolecularWeight: 1020.13982

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C)NC(=O)C(CO)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)N

InChI

InChI=1S/C45H73N13O14/c1-24(2)20-33(44(71)72)57-41(68)29(8-4-5-17-46)54-40(67)30(9-6-18-50-45(48)49)55-42(69)34-10-7-19-58(34)43(70)31(15-16-36(62)63)53-35(61)22-51-39(66)32(21-26-11-13-27(60)14-12-26)56-37(64)25(3)52-38(65)28(47)23-59/h11-14,24-25,28-34,59-60H,4-10,15-23,46-47H2,1-3H3,(H,51,66)(H,52,65)(H,53,61)(H,54,67)(H,55,69)(H,56,64)(H,57,68)(H,62,63)(H,71,72)(H4,48,49,50)/t25-,28-,29-,30-,31-,32-,33-,34-/m0/s1