(4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C73H81N7O15 — CID 169276425

About (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 169276425) has the molecular formula C73H81N7O15 and a molecular weight of 1296.48 g/mol. Its IUPAC name is (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 169276425
• Molecular Formula: C73H81N7O15
• Molecular Weight: 1296.48 g/mol
• Exact Mass: 1295.58
• IUPAC Name: (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CN(CCN(C)C(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]3O[C@@H](c4ccc(CC56CC(N)(C5)C6)cc4)O[C@]32C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]21)C(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1
• InChI: InChI=1S/C73H81N7O15/c1-69-30-29-52(82)33-50(69)21-24-53-54-34-59-73(58(83)39-81,95-66(94-59)48-17-13-44(14-18-48)35-71-41-72(74,42-71)43-71)70(54,2)36-57(64(53)69)93-68(91)79(4)32-31-78(3)67(90)92-40-45-15-22-51(23-16-45)76-65(89)55(25-28-63(87)88)77-61(85)37-75-60(84)26-27-62(86)80-38-49-11-6-5-9-46(49)19-20-47-10-7-8-12-56(47)80/h5-18,22-23,29-30,33,53-55,57,59,64,66,81H,21,24-28,31-32,34-43,74H2,1-4H3,(H,75,84)(H,76,89)(H,77,85)(H,87,88)/t53-,54-,55-,57-,59+,64+,66+,69-,70-,71?,72?,73+/m0/s1
• InChIKey: SFARGIKMUOGNEI-QBJYJNDYSA-N
• XLogP: 7.19
• TPSA: 302.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1296.48
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 169276425) is (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CN(CCN(C)C(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]3O[C@@H](c4ccc(CC56CC(N)(C5)C6)cc4)O[C@]32C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]21)C(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1.

What is the InChIKey of (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is SFARGIKMUOGNEI-QBJYJNDYSA-N. The full InChI is InChI=1S/C73H81N7O15/c1-69-30-29-52(82)33-50(69)21-24-53-54-34-59-73(58(83)39-81,95-66(94-59)48-17-13-44(14-18-48)35-71-41-72(74,42-71)43-71)70(54,2)36-57(64(53)69)93-68(91)79(4)32-31-78(3)67(90)92-40-45-15-22-51(23-16-45)76-65(89)55(25-28-63(87)88)77-61(85)37-75-60(84)26-27-62(86)80-38-49-11-6-5-9-46(49)19-20-47-10-7-8-12-56(47)80/h5-18,22-23,29-30,33,53-55,57,59,64,66,81H,21,24-28,31-32,34-43,74H2,1-4H3,(H,75,84)(H,76,89)(H,77,85)(H,87,88)/t53-,54-,55-,57-,59+,64+,66+,69-,70-,71?,72?,73+/m0/s1.

What are the key properties of (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1296.48 g/mol, XLogP of 7.19, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[[2-[[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169276425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).