1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea

C34H44N8OS — CID 89399252

About 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea

1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea (PubChem CID 89399252) has the molecular formula C34H44N8OS and a molecular weight of 612.85 g/mol. Its IUPAC name is 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea.

Molecular Properties

• Compound Name: 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea
• PubChem CID: 89399252
• Molecular Formula: C34H44N8OS
• Molecular Weight: 612.85 g/mol
• Exact Mass: 612.34
• IUPAC Name: 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(NC(=C)CCN)c2)C(=C)N2CCC(NC(=O)NCc3ccccc3)CC2)c1
• InChI: InChI=1S/C34H44N8OS/c1-24(14-17-35)39-30-12-7-13-31(22-30)44-41-32(21-27-10-6-11-28(20-27)33(36)37)25(2)42-18-15-29(16-19-42)40-34(43)38-23-26-8-4-3-5-9-26/h3-13,20,22,29,32,39,41H,1-2,14-19,21,23,35H2,(H3,36,37)(H2,38,40,43)/t32-/m0/s1
• InChIKey: DWVDSHXKIUIOPG-YTTGMZPUSA-N
• XLogP: 4.93
• TPSA: 144.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.85
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	7
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 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea?

The IUPAC name of 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea (CID 89399252) is 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea.

What is the SMILES notation for 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea?

The canonical SMILES for 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea is [H]/N=C(\N)c1cccc(C[C@H](NSc2cccc(NC(=C)CCN)c2)C(=C)N2CCC(NC(=O)NCc3ccccc3)CC2)c1.

What is the InChIKey of 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea?

The InChIKey is DWVDSHXKIUIOPG-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H44N8OS/c1-24(14-17-35)39-30-12-7-13-31(22-30)44-41-32(21-27-10-6-11-28(20-27)33(36)37)25(2)42-18-15-29(16-19-42)40-34(43)38-23-26-8-4-3-5-9-26/h3-13,20,22,29,32,39,41H,1-2,14-19,21,23,35H2,(H3,36,37)(H2,38,40,43)/t32-/m0/s1.

What are the key properties of 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea?

1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea has a molecular weight of 612.85 g/mol, XLogP of 4.93, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3S)-3-[[3-(4-aminobut-1-en-2-ylamino)phenyl]sulfanylamino]-4-(3-carbamimidoylphenyl)but-1-en-2-yl]piperidin-4-yl]-3-benzylurea is sourced from PubChem (CID 89399252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).