benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate

C30H39N4O9P — CID 46841997

About benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate (PubChem CID 46841997) has the molecular formula C30H39N4O9P and a molecular weight of 630.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
• PubChem CID: 46841997
• Molecular Formula: C30H39N4O9P
• Molecular Weight: 630.64 g/mol
• Exact Mass: 630.25
• IUPAC Name: benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
• SMILES: CCCNC(=O)[C@@H]1CCC2CCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)OCc3ccccc3)C(=O)N21
• InChI: InChI=1S/C30H39N4O9P/c1-2-17-31-28(36)26-16-13-22-9-6-10-24(29(37)34(22)26)32-27(35)25(33-30(38)42-19-21-7-4-3-5-8-21)18-20-11-14-23(15-12-20)43-44(39,40)41/h3-5,7-8,11-12,14-15,22,24-26H,2,6,9-10,13,16-19H2,1H3,(H,31,36)(H,32,35)(H,33,38)(H2,39,40,41)/t22?,24-,25-,26-/m0/s1
• InChIKey: AZOKNKKFFGFHLZ-FYEYIQNQSA-N
• XLogP: 2.55
• TPSA: 183.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate (CID 46841997) is benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate is CCCNC(=O)[C@@H]1CCC2CCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)OCc3ccccc3)C(=O)N21.

What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?

The InChIKey is AZOKNKKFFGFHLZ-FYEYIQNQSA-N. The full InChI is InChI=1S/C30H39N4O9P/c1-2-17-31-28(36)26-16-13-22-9-6-10-24(29(37)34(22)26)32-27(35)25(33-30(38)42-19-21-7-4-3-5-8-21)18-20-11-14-23(15-12-20)43-44(39,40)41/h3-5,7-8,11-12,14-15,22,24-26H,2,6,9-10,13,16-19H2,1H3,(H,31,36)(H,32,35)(H,33,38)(H2,39,40,41)/t22?,24-,25-,26-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?

benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate has a molecular weight of 630.64 g/mol, XLogP of 2.55, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 46841997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).