(10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C33H34ClF2N5O4 — CID 145496831

About (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 145496831) has the molecular formula C33H34ClF2N5O4 and a molecular weight of 638.12 g/mol. Its IUPAC name is (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

• Compound Name: (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
• PubChem CID: 145496831
• Molecular Formula: C33H34ClF2N5O4
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.23
• IUPAC Name: (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
• SMILES: O=C(CNCl)NC1CN(C(=O)Cc2ccc(F)cc2F)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C33H34ClF2N5O4/c34-37-19-29(42)38-27-20-40(30(43)17-23-11-12-24(35)18-26(23)36)16-15-25-13-14-28(41(25)33(27)45)32(44)39-31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,18,25,27-28,31,37H,13-17,19-20H2,(H,38,42)(H,39,44)/t25-,27?,28?/m1/s1
• InChIKey: UMFURXHCBIQXCU-AJVXGCDVSA-N
• XLogP: 3.23
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.12
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The IUPAC name of (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 145496831) is (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

What is the SMILES notation for (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The canonical SMILES for (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is O=C(CNCl)NC1CN(C(=O)Cc2ccc(F)cc2F)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.

What is the InChIKey of (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The InChIKey is UMFURXHCBIQXCU-AJVXGCDVSA-N. The full InChI is InChI=1S/C33H34ClF2N5O4/c34-37-19-29(42)38-27-20-40(30(43)17-23-11-12-24(35)18-26(23)36)16-15-25-13-14-28(41(25)33(27)45)32(44)39-31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,18,25,27-28,31,37H,13-17,19-20H2,(H,38,42)(H,39,44)/t25-,27?,28?/m1/s1.

What are the key properties of (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

(10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 638.12 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10aR)-N-benzhydryl-5-[[2-(chloroamino)acetyl]amino]-3-[2-(2,4-difluorophenyl)acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 145496831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).