(3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C76H104N8O10 — CID 160811122

About (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 160811122) has the molecular formula C76H104N8O10 and a molecular weight of 1289.71 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 160811122
• Molecular Formula: C76H104N8O10
• Molecular Weight: 1289.71 g/mol
• Exact Mass: 1288.79
• IUPAC Name: (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](NC)C(=O)C[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(C(=O)CCCCCC1CCC(CCCCNC(=O)C(NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C76H104N8O10/c1-5-62(77-3)66(87)48-61-53(49-85)39-41-59-43-45-64(83(59)72(61)92)70(90)81-75(55-26-13-8-14-27-55,56-28-15-9-16-29-56)67(88)34-21-7-12-24-51-35-37-52(38-36-51)25-22-23-47-79-74(94)76(57-30-17-10-18-31-57,58-32-19-11-20-33-58)82-71(91)65-46-44-60-42-40-54(50-86)68(73(93)84(60)65)80-69(89)63(6-2)78-4/h8-11,13-20,26-33,51-54,59-65,68,77-78,85-86H,5-7,12,21-25,34-50H2,1-4H3,(H,79,94)(H,80,89)(H,81,90)(H,82,91)/t51?,52?,53-,54-,59+,60+,61+,62+,63+,64+,65+,68+/m1/s1
• InChIKey: SEIFEJNVLUVQSO-GJHPQIDISA-N
• XLogP: 8.30
• TPSA: 255.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1289.71
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 160811122) is (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](NC)C(=O)C[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(C(=O)CCCCCC1CCC(CCCCNC(=O)C(NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is SEIFEJNVLUVQSO-GJHPQIDISA-N. The full InChI is InChI=1S/C76H104N8O10/c1-5-62(77-3)66(87)48-61-53(49-85)39-41-59-43-45-64(83(59)72(61)92)70(90)81-75(55-26-13-8-14-27-55,56-28-15-9-16-29-56)67(88)34-21-7-12-24-51-35-37-52(38-36-51)25-22-23-47-79-74(94)76(57-30-17-10-18-31-57,58-32-19-11-20-33-58)82-71(91)65-46-44-60-42-40-54(50-86)68(73(93)84(60)65)80-69(89)63(6-2)78-4/h8-11,13-20,26-33,51-54,59-65,68,77-78,85-86H,5-7,12,21-25,34-50H2,1-4H3,(H,79,94)(H,80,89)(H,81,90)(H,82,91)/t51?,52?,53-,54-,59+,60+,61+,62+,63+,64+,65+,68+/m1/s1.

What are the key properties of (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1289.71 g/mol, XLogP of 8.30, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,9aS)-N-[7-[4-[4-[[2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2,2-diphenylacetyl]amino]butyl]cyclohexyl]-2-oxo-1,1-diphenylheptyl]-7-(hydroxymethyl)-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 160811122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).