2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide

C27H31N5O5S — CID 18392280

About 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide

2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide (PubChem CID 18392280) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide
• PubChem CID: 18392280
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide
• SMILES: [H]/N=C(\N)c1cccc(CN2CC[C@H](N(CC(=O)N(C)C)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
• InChI: InChI=1S/C27H31N5O5S/c1-30(2)25(33)17-32(38(35,36)23-10-8-19-7-9-22(37-3)14-21(19)15-23)24-11-12-31(27(24)34)16-18-5-4-6-20(13-18)26(28)29/h4-10,13-15,24H,11-12,16-17H2,1-3H3,(H3,28,29)/t24-/m0/s1
• InChIKey: IAEVVFFUTFVAKT-DEOSSOPVSA-N
• XLogP: 2.01
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide (CID 18392280) is 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](N(CC(=O)N(C)C)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1.

What is the InChIKey of 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide?

The InChIKey is IAEVVFFUTFVAKT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-30(2)25(33)17-32(38(35,36)23-10-8-19-7-9-22(37-3)14-21(19)15-23)24-11-12-31(27(24)34)16-18-5-4-6-20(13-18)26(28)29/h4-10,13-15,24H,11-12,16-17H2,1-3H3,(H3,28,29)/t24-/m0/s1.

What are the key properties of 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide?

2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide has a molecular weight of 537.64 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 18392280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).