methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate

C29H40N6O5S — CID 130388890

About methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate

methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate (PubChem CID 130388890) has the molecular formula C29H40N6O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate
• PubChem CID: 130388890
• Molecular Formula: C29H40N6O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.28
• IUPAC Name: methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(=O)OC)CC2)c1
• InChI: InChI=1S/C29H40N6O5S/c1-40-27(37)10-3-5-20-12-15-35(16-13-20)29(38)25(18-21-6-2-7-22(17-21)28(31)32)34-41(39)24-9-4-8-23(19-24)33-26(36)11-14-30/h2,4,6-9,17,19-20,25,34H,3,5,10-16,18,30H2,1H3,(H3,31,32)(H,33,36)/t25-,41?/m0/s1
• InChIKey: PKLOWCAVYWPGKT-LZBJMVSRSA-N
• XLogP: 2.06
• TPSA: 180.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	2.06
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate?

The IUPAC name of methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate (CID 130388890) is methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate.

What is the SMILES notation for methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate?

The canonical SMILES for methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(=O)OC)CC2)c1.

What is the InChIKey of methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate?

The InChIKey is PKLOWCAVYWPGKT-LZBJMVSRSA-N. The full InChI is InChI=1S/C29H40N6O5S/c1-40-27(37)10-3-5-20-12-15-35(16-13-20)29(38)25(18-21-6-2-7-22(17-21)28(31)32)34-41(39)24-9-4-8-23(19-24)33-26(36)11-14-30/h2,4,6-9,17,19-20,25,34H,3,5,10-16,18,30H2,1H3,(H3,31,32)(H,33,36)/t25-,41?/m0/s1.

What are the key properties of methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate?

methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate has a molecular weight of 584.74 g/mol, XLogP of 2.06, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 130388890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).