(3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C74H97N11O8 — CID 118042794

About (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 118042794) has the molecular formula C74H97N11O8 and a molecular weight of 1268.66 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 118042794
• Molecular Formula: C74H97N11O8
• Molecular Weight: 1268.66 g/mol
• Exact Mass: 1267.75
• IUPAC Name: (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCCCCNC(=O)C(NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CNCc4ccccc4)[C@@H](NC(=O)[C@H](CC)NC)C(=O)N31)(c1ccccc1)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C74H97N11O8/c1-5-59(75-3)67(87)81-65-53(48-77-47-50-27-15-10-16-28-50)38-40-58-43-45-62(85(58)71(65)91)70(90)83-74(55-33-21-13-22-34-55,56-35-23-14-24-36-56)73(93)78-46-26-9-7-8-25-37-63(86)79-49-54-39-41-57-42-44-61(84(57)72(92)66(54)82-68(88)60(6-2)76-4)69(89)80-64(51-29-17-11-18-30-51)52-31-19-12-20-32-52/h10-24,27-36,53-54,57-62,64-66,75-77H,5-9,25-26,37-49H2,1-4H3,(H,78,93)(H,79,86)(H,80,89)(H,81,87)(H,82,88)(H,83,90)/t53-,54-,57+,58+,59+,60+,61+,62+,65-,66+/m1/s1
• InChIKey: ATSUFWWDQIZQCE-PHYRXMDKSA-N
• XLogP: 6.82
• TPSA: 251.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.66
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 118042794) is (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-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,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCCCCNC(=O)C(NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CNCc4ccccc4)[C@@H](NC(=O)[C@H](CC)NC)C(=O)N31)(c1ccccc1)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is ATSUFWWDQIZQCE-PHYRXMDKSA-N. The full InChI is InChI=1S/C74H97N11O8/c1-5-59(75-3)67(87)81-65-53(48-77-47-50-27-15-10-16-28-50)38-40-58-43-45-62(85(58)71(65)91)70(90)83-74(55-33-21-13-22-34-55,56-35-23-14-24-36-56)73(93)78-46-26-9-7-8-25-37-63(86)79-49-54-39-41-57-42-44-61(84(57)72(92)66(54)82-68(88)60(6-2)76-4)69(89)80-64(51-29-17-11-18-30-51)52-31-19-12-20-32-52/h10-24,27-36,53-54,57-62,64-66,75-77H,5-9,25-26,37-49H2,1-4H3,(H,78,93)(H,79,86)(H,80,89)(H,81,87)(H,82,88)(H,83,90)/t53-,54-,57+,58+,59+,60+,61+,62+,65-,66+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1268.66 g/mol, XLogP of 6.82, 31 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-N-[2-[[8-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-8-oxooctyl]amino]-2-oxo-1,1-diphenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 118042794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).