(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

C27H31ClN6O2 — CID 10346107

About (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 10346107) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 10346107
• Molecular Formula: C27H31ClN6O2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.22
• IUPAC Name: (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NCCCc4ccccc4)c(=O)n32)cc1
• InChI: InChI=1S/C27H31ClN6O2/c1-27(2)15-20(25(35)32-16-18-10-12-19(13-11-18)23(29)30)34-21(27)22(28)33-24(26(34)36)31-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3,(H3,29,30)(H,31,33)(H,32,35)/t20-/m0/s1
• InChIKey: WDAGAFQXLKRRIP-FQEVSTJZSA-N
• XLogP: 3.76
• TPSA: 125.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 10346107) is (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NCCCc4ccccc4)c(=O)n32)cc1.

What is the InChIKey of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is WDAGAFQXLKRRIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-27(2)15-20(25(35)32-16-18-10-12-19(13-11-18)23(29)30)34-21(27)22(28)33-24(26(34)36)31-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3,(H3,29,30)(H,31,33)(H,32,35)/t20-/m0/s1.

What are the key properties of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?

(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 507.04 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-4-oxo-3-(3-phenylpropylamino)-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 10346107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).