(3S,6S,7S,9aS)-N-[5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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

C69H89N7O10 — CID 146814422

About (3S,6S,7S,9aS)-N-[5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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 146814422) has the molecular formula C69H89N7O10 and a molecular weight of 1176.51 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-N-[5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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: 146814422
• Molecular Formula: C69H89N7O10
• Molecular Weight: 1176.51 g/mol
• Exact Mass: 1175.67
• IUPAC Name: (3S,6S,7S,9aS)-N-[5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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#CCCC(=O)CC[C@H]1CC[C@H]2CC[C@@H](C(=O)CCc3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C69H89N7O10/c1-5-56(70-3)61(80)45-55-49(46-77)34-37-53-39-42-59(76(53)67(55)85)66(84)74-69(50-25-16-12-17-26-50,51-27-18-13-19-28-51)62(81)30-22-44-72-63(82)31-21-10-8-7-9-20-29-54(78)40-35-48-33-36-52-38-41-58(60(79)43-32-47-23-14-11-15-24-47)75(52)68(86)64(48)73-65(83)57(6-2)71-4/h11-19,23-28,48-49,52-53,55-59,64,70-71,77H,5-6,20-22,29-46H2,1-4H3,(H,72,82)(H,73,83)(H,74,84)/t48-,49-,52+,53+,55+,56+,57+,58+,59+,64+/m1/s1
• InChIKey: SAUOEVPSFFDJKH-GUFNTRKFSA-N
• XLogP: 6.22
• TPSA: 240.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1176.51
LogP ≤ 5	6.22
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,9aS)-N-[5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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 146814422) is (3S,6S,7S,9aS)-N-[5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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#CCCC(=O)CC[C@H]1CC[C@H]2CC[C@@H](C(=O)CCc3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7S,9aS)-N-[5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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 SAUOEVPSFFDJKH-GUFNTRKFSA-N. The full InChI is InChI=1S/C69H89N7O10/c1-5-56(70-3)61(80)45-55-49(46-77)34-37-53-39-42-59(76(53)67(55)85)66(84)74-69(50-25-16-12-17-26-50,51-27-18-13-19-28-51)62(81)30-22-44-72-63(82)31-21-10-8-7-9-20-29-54(78)40-35-48-33-36-52-38-41-58(60(79)43-32-47-23-14-11-15-24-47)75(52)68(86)64(48)73-65(83)57(6-2)71-4/h11-19,23-28,48-49,52-53,55-59,64,70-71,77H,5-6,20-22,29-46H2,1-4H3,(H,72,82)(H,73,83)(H,74,84)/t48-,49-,52+,53+,55+,56+,57+,58+,59+,64+/m1/s1.

What are the key properties of (3S,6S,7S,9aS)-N-[5-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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 1176.51 g/mol, XLogP of 6.22, 30 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-[[12-[(3S,6S,7R,9aS)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-3-(3-phenylpropanoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-10-oxododeca-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 146814422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).