(3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C63H71F2N7O8 — CID 165044774

About (3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 165044774) has the molecular formula C63H71F2N7O8 and a molecular weight of 1092.30 g/mol. Its IUPAC name is (3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-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)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 165044774
• Molecular Formula: C63H71F2N7O8
• Molecular Weight: 1092.30 g/mol
• Exact Mass: 1091.53
• IUPAC Name: (3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: C/C(=C\C(=O)N[C@H]1CC[C@H](NCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c3ccccc3)c3ccccc3)N2C1=O)c1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C63H71F2N7O8/c1-40(41-23-25-45(26-24-41)63(2,64)65)36-58(76)68-52-29-27-46(67-35-14-6-4-3-5-9-20-44-21-15-22-48-50(44)39-71(61(48)79)53-32-34-57(75)70-59(53)77)37-47-28-31-54(72(47)62(52)80)60(78)69-51(30-33-56(66)74)55(73)38-49(42-16-10-7-11-17-42)43-18-12-8-13-19-43/h7-8,10-13,15-19,21-26,36,46-47,49,51-54,67H,3-6,14,27-35,37-39H2,1-2H3,(H2,66,74)(H,68,76)(H,69,78)(H,70,75,77)/b40-36+/t46-,47+,51-,52-,53?,54-/m0/s1
• InChIKey: OSFJBBZGHIQRRP-VZMOKLJESA-N
• XLogP: 7.49
• TPSA: 217.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.30
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-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)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 165044774) is (3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-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)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-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)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is C/C(=C\C(=O)N[C@H]1CC[C@H](NCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c3ccccc3)c3ccccc3)N2C1=O)c1ccc(C(C)(F)F)cc1.

What is the InChIKey of (3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is OSFJBBZGHIQRRP-VZMOKLJESA-N. The full InChI is InChI=1S/C63H71F2N7O8/c1-40(41-23-25-45(26-24-41)63(2,64)65)36-58(76)68-52-29-27-46(67-35-14-6-4-3-5-9-20-44-21-15-22-48-50(44)39-71(61(48)79)53-32-34-57(75)70-59(53)77)37-47-28-31-54(72(47)62(52)80)60(78)69-51(30-33-56(66)74)55(73)38-49(42-16-10-7-11-17-42)43-18-12-8-13-19-43/h7-8,10-13,15-19,21-26,36,46-47,49,51-54,67H,3-6,14,27-35,37-39H2,1-2H3,(H2,66,74)(H,68,76)(H,69,78)(H,70,75,77)/b40-36+/t46-,47+,51-,52-,53?,54-/m0/s1.

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

(3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1092.30 g/mol, XLogP of 7.49, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 165044774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).