4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide

C31H43N7O2S — CID 130388808

About 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide

4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide (PubChem CID 130388808) has the molecular formula C31H43N7O2S and a molecular weight of 577.80 g/mol. Its IUPAC name is 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide
• PubChem CID: 130388808
• Molecular Formula: C31H43N7O2S
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.32
• IUPAC Name: 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1
• InChI: InChI=1S/C31H43N7O2S/c1-35-29(39)10-3-5-21-13-15-38(16-14-21)31(40)27(18-22-6-2-8-24(17-22)30(33)34)37-41-26-9-4-7-23(19-26)25-11-12-28(32)36-20-25/h2,4,6-9,17,19,21,25,27,37H,3,5,10-16,18,20H2,1H3,(H2,32,36)(H3,33,34)(H,35,39)/t25?,27-/m0/s1
• InChIKey: YCBXSFVEHUFLPM-GPNIZQGCSA-N
• XLogP: 3.57
• TPSA: 149.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide?

The IUPAC name of 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide (CID 130388808) is 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide.

What is the SMILES notation for 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide?

The canonical SMILES for 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide is [H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1.

What is the InChIKey of 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide?

The InChIKey is YCBXSFVEHUFLPM-GPNIZQGCSA-N. The full InChI is InChI=1S/C31H43N7O2S/c1-35-29(39)10-3-5-21-13-15-38(16-14-21)31(40)27(18-22-6-2-8-24(17-22)30(33)34)37-41-26-9-4-7-23(19-26)25-11-12-28(32)36-20-25/h2,4,6-9,17,19,21,25,27,37H,3,5,10-16,18,20H2,1H3,(H2,32,36)(H3,33,34)(H,35,39)/t25?,27-/m0/s1.

What are the key properties of 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide?

4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide has a molecular weight of 577.80 g/mol, XLogP of 3.57, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide is sourced from PubChem (CID 130388808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).