(3S,6S,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C59H73F2N7O10 — CID 164994458

About (3S,6S,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 164994458) has the molecular formula C59H73F2N7O10 and a molecular weight of 1078.27 g/mol. Its IUPAC name is (3S,6S,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-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,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 164994458
• Molecular Formula: C59H73F2N7O10
• Molecular Weight: 1078.27 g/mol
• Exact Mass: 1077.54
• IUPAC Name: (3S,6S,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-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](O)C[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@H](C(=O)N3CCC(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)C3CCCCC3)N2C1=O)c1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C59H73F2N7O10/c1-35(37-15-17-40(18-16-37)59(2,60)61)31-53(73)63-47-21-20-42(69)32-41-19-23-49(68(41)58(47)78)55(75)64-46(22-25-51(62)71)50(70)33-44(38-10-4-3-5-11-38)56(76)66-29-27-36(28-30-66)9-6-7-12-39-13-8-14-43-45(39)34-67(57(43)77)48-24-26-52(72)65-54(48)74/h8,13-18,31,36,38,41-42,44,46-49,69H,3-6,9-11,19-30,32-34H2,1-2H3,(H2,62,71)(H,63,73)(H,64,75)(H,65,72,74)/b35-31+/t41-,42-,44+,46+,47+,48?,49+/m1/s1
• InChIKey: HITGCVASJDJILG-KCBQPQMTSA-N
• XLogP: 5.33
• TPSA: 245.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.27
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-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,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 164994458) is (3S,6S,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-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,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-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,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-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](O)C[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@H](C(=O)N3CCC(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)C3CCCCC3)N2C1=O)c1ccc(C(C)(F)F)cc1.

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

The InChIKey is HITGCVASJDJILG-KCBQPQMTSA-N. The full InChI is InChI=1S/C59H73F2N7O10/c1-35(37-15-17-40(18-16-37)59(2,60)61)31-53(73)63-47-21-20-42(69)32-41-19-23-49(68(41)58(47)78)55(75)64-46(22-25-51(62)71)50(70)33-44(38-10-4-3-5-11-38)56(76)66-29-27-36(28-30-66)9-6-7-12-39-13-8-14-43-45(39)34-67(57(43)77)48-24-26-52(72)65-54(48)74/h8,13-18,31,36,38,41-42,44,46-49,69H,3-6,9-11,19-30,32-34H2,1-2H3,(H2,62,71)(H,63,73)(H,64,75)(H,65,72,74)/b35-31+/t41-,42-,44+,46+,47+,48?,49+/m1/s1.

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

(3S,6S,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1078.27 g/mol, XLogP of 5.33, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,10aR)-N-[(4S,7S)-1-amino-7-cyclohexyl-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxooctan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 164994458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).