(4S)-4-[[(2S)-2-(butanoylamino)-3-phenyl-propanoyl]amino]-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-4,11-dimethyl-15-(2-methylpropyl)-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-5-(phenylmethyl)-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-(butanoylamino)-3-phenyl-propanoyl]amino]-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-4,11-dimethyl-15-(2-methylpropyl)-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-5-(phenylmethyl)-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-isobutyl-2-isopropyl-4,11-dimethyl-8-[(1S)-1-methylpropyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[[(2S)-2-(butanoylamino)-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-5-(phenylmethyl)-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxo-4-[[(2S)-1-oxo-2-(1-oxobutylamino)-3-phenylpropyl]amino]pentanoic acid IUPAC Name: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[[(2S)-2-(butanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-isobutyl-2-isopropyl-3,6,9,13,16,22-hexaketo-4,11-dimethyl-8-[(1S)-1-methylpropyl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[[(2S)-2-butyramido-3-phenyl-propanoyl]amino]-5-keto-valeric acid Formula: C54H78N8O13 MolecularWeight: 1047.24292

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC2C(OC(=O)C(NC(=O)C(N(C(=O)C(N3C(CCC(C3=O)NC(=O)C(NC2=O)CC(C)C)O)C(C)C)C)CC4=CC=CC=C4)C(C)CC)C

Isomeric SMILES

CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N3[C@@H](CC[C@@H](C3=O)NC(=O)[C@@H](NC2=O)CC(C)C)O)C(C)C)C)CC4=CC=CC=C4)[C@@H](C)CC)C

InChI

InChI=1S/C54H78N8O13/c1-10-18-41(63)55-39(28-34-19-14-12-15-20-34)49(69)56-36(24-26-43(65)66)47(67)60-45-33(8)75-54(74)44(32(7)11-2)59-50(70)40(29-35-21-16-13-17-22-35)61(9)53(73)46(31(5)6)62-42(64)25-23-37(52(62)72)57-48(68)38(27-30(3)4)58-51(45)71/h12-17,19-22,30-33,36-40,42,44-46,64H,10-11,18,23-29H2,1-9H3,(H,55,63)(H,56,69)(H,57,68)(H,58,71)(H,59,70)(H,60,67)(H,65,66)/t32-,33+,36-,37-,38-,39-,40-,42+,44-,45-,46-/m0/s1