(4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid

C63H70N4O12 — CID 169276388

About (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid

(4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid (PubChem CID 169276388) has the molecular formula C63H70N4O12 and a molecular weight of 1075.27 g/mol. Its IUPAC name is (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid
• PubChem CID: 169276388
• Molecular Formula: C63H70N4O12
• Molecular Weight: 1075.27 g/mol
• Exact Mass: 1074.50
• IUPAC Name: (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CC45CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7C#Cc7ccccc76)(CC4)CC5)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C63H70N4O12/c1-59-24-23-44(69)31-43(59)17-18-45-46-32-51-63(50(71)37-68,60(46,2)34-49(70)56(45)59)79-58(78-51)41-13-11-38(12-14-41)33-61-25-28-62(29-26-61,30-27-61)66-57(77)47(19-22-55(75)76)65-53(73)35-64-52(72)20-21-54(74)67-36-42-9-4-3-7-39(42)15-16-40-8-5-6-10-48(40)67/h3-14,23-24,31,45-47,49,51,56,58,68,70H,17-22,25-30,32-37H2,1-2H3,(H,64,72)(H,65,73)(H,66,77)(H,75,76)/t45-,46-,47-,49-,51+,56+,58+,59-,60-,61?,62?,63+/m0/s1
• InChIKey: VCYSBBOPINIIDI-VJGBCYFDSA-N
• XLogP: 6.23
• TPSA: 237.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1075.27
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid (CID 169276388) is (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CC45CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7C#Cc7ccccc76)(CC4)CC5)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid?

The InChIKey is VCYSBBOPINIIDI-VJGBCYFDSA-N. The full InChI is InChI=1S/C63H70N4O12/c1-59-24-23-44(69)31-43(59)17-18-45-46-32-51-63(50(71)37-68,60(46,2)34-49(70)56(45)59)79-58(78-51)41-13-11-38(12-14-41)33-61-25-28-62(29-26-61,30-27-61)66-57(77)47(19-22-55(75)76)65-53(73)35-64-52(72)20-21-54(74)67-36-42-9-4-3-7-39(42)15-16-40-8-5-6-10-48(40)67/h3-14,23-24,31,45-47,49,51,56,58,68,70H,17-22,25-30,32-37H2,1-2H3,(H,64,72)(H,65,73)(H,66,77)(H,75,76)/t45-,46-,47-,49-,51+,56+,58+,59-,60-,61?,62?,63+/m0/s1.

What are the key properties of (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid?

(4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid has a molecular weight of 1075.27 g/mol, XLogP of 6.23, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-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-[[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[2.2.2]octanyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169276388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).