(3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C62H66N8O10 — CID 165103998

About (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 165103998) has the molecular formula C62H66N8O10 and a molecular weight of 1083.26 g/mol. Its IUPAC name is (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 165103998
• Molecular Formula: C62H66N8O10
• Molecular Weight: 1083.26 g/mol
• Exact Mass: 1082.49
• IUPAC Name: (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CC(=O)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@H](NC(=O)CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
• InChI: InChI=1S/C62H66N8O10/c1-37(71)41-22-25-48-42(32-41)33-51(65-48)58(76)67-50-26-23-43(64-56(74)21-12-4-2-3-7-18-40-19-13-20-45-47(40)36-69(61(45)79)52-29-31-57(75)68-59(52)77)34-44-24-28-53(70(44)62(50)80)60(78)66-49(27-30-55(63)73)54(72)35-46(38-14-8-5-9-15-38)39-16-10-6-11-17-39/h5-6,8-11,13-17,19-20,22,25,32-33,43-44,46,49-50,52-53,65H,2-4,12,21,23-24,26-31,34-36H2,1H3,(H2,63,73)(H,64,74)(H,66,78)(H,67,76)(H,68,75,77)/t43-,44+,49-,50-,52?,53-/m0/s1
• InChIKey: YVDBMYWXXIRCLY-POMIKSFZSA-N
• XLogP: 5.80
• TPSA: 267.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.26
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The IUPAC name of (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 165103998) is (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

What is the SMILES notation for (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CC(=O)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@H](NC(=O)CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1.

What is the InChIKey of (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is YVDBMYWXXIRCLY-POMIKSFZSA-N. The full InChI is InChI=1S/C62H66N8O10/c1-37(71)41-22-25-48-42(32-41)33-51(65-48)58(76)67-50-26-23-43(64-56(74)21-12-4-2-3-7-18-40-19-13-20-45-47(40)36-69(61(45)79)52-29-31-57(75)68-59(52)77)34-44-24-28-53(70(44)62(50)80)60(78)66-49(27-30-55(63)73)54(72)35-46(38-14-8-5-9-15-38)39-16-10-6-11-17-39/h5-6,8-11,13-17,19-20,22,25,32-33,43-44,46,49-50,52-53,65H,2-4,12,21,23-24,26-31,34-36H2,1H3,(H2,63,73)(H,64,74)(H,66,78)(H,67,76)(H,68,75,77)/t43-,44+,49-,50-,52?,53-/m0/s1.

What are the key properties of (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

(3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1083.26 g/mol, XLogP of 5.80, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 165103998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).