(3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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

C73H89N7O10 — CID 146832909

About (3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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 146832909) has the molecular formula C73H89N7O10 and a molecular weight of 1224.55 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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: 146832909
• Molecular Formula: C73H89N7O10
• Molecular Weight: 1224.55 g/mol
• Exact Mass: 1223.67
• IUPAC Name: (3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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)CCCNC(=O)CCC#CC#CC(=O)CC[C@H]1CC[C@H]2CC[C@@H](C(=O)CC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C73H89N7O10/c1-5-60(74-3)64(83)47-59-52(48-81)36-39-56-41-44-63(80(56)71(59)89)70(88)78-73(53-28-17-11-18-29-53,54-30-19-12-20-31-54)66(85)33-23-45-76-67(86)34-22-8-7-21-32-57(82)42-37-51-35-38-55-40-43-62(79(55)72(90)68(51)77-69(87)61(6-2)75-4)65(84)46-58(49-24-13-9-14-25-49)50-26-15-10-16-27-50/h9-20,24-31,51-52,55-56,58-63,68,74-75,81H,5-6,22-23,33-48H2,1-4H3,(H,76,86)(H,77,87)(H,78,88)/t51-,52-,55+,56+,59+,60+,61+,62+,63+,68+/m1/s1
• InChIKey: SENVUXAVLRKSCA-CBEZBJABSA-N
• XLogP: 7.03
• TPSA: 240.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.55
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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 146832909) is (3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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)CCCNC(=O)CCC#CC#CC(=O)CC[C@H]1CC[C@H]2CC[C@@H](C(=O)CC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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 SENVUXAVLRKSCA-CBEZBJABSA-N. The full InChI is InChI=1S/C73H89N7O10/c1-5-60(74-3)64(83)47-59-52(48-81)36-39-56-41-44-63(80(56)71(59)89)70(88)78-73(53-28-17-11-18-29-53,54-30-19-12-20-31-54)66(85)33-23-45-76-67(86)34-22-8-7-21-32-57(82)42-37-51-35-38-55-40-43-62(79(55)72(90)68(51)77-69(87)61(6-2)75-4)65(84)46-58(49-24-13-9-14-25-49)50-26-15-10-16-27-50/h9-20,24-31,51-52,55-56,58-63,68,74-75,81H,5-6,22-23,33-48H2,1-4H3,(H,76,86)(H,77,87)(H,78,88)/t51-,52-,55+,56+,59+,60+,61+,62+,63+,68+/m1/s1.

What are the key properties of (3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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 1224.55 g/mol, XLogP of 7.03, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,9aS)-N-[5-[[10-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-8-oxodeca-4,6-diynoyl]amino]-2-oxo-1,1-diphenylpentyl]-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 146832909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).