(2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide

C43H68N8O9S — CID 70346775

About (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide

(2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide (PubChem CID 70346775) has the molecular formula C43H68N8O9S and a molecular weight of 873.13 g/mol. Its IUPAC name is (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
• PubChem CID: 70346775
• Molecular Formula: C43H68N8O9S
• Molecular Weight: 873.13 g/mol
• Exact Mass: 872.48
• IUPAC Name: (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCC(C)OCCC(C)OCCN)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C43H68N8O9S/c1-31(60-24-21-44)20-23-59-32(2)26-48-40(53)29-58-28-39(52)47-22-10-9-15-37(42(54)49-27-34-16-18-36(19-17-34)41(45)46)50-43(55)38(25-33-11-5-3-6-12-33)51-61(56,57)30-35-13-7-4-8-14-35/h4,7-8,13-14,16-19,31-33,37-38,51H,3,5-6,9-12,15,20-30,44H2,1-2H3,(H3,45,46)(H,47,52)(H,48,53)(H,49,54)(H,50,55)/t31?,32?,37-,38+/m0/s1
• InChIKey: VCKJUHZMZYZXFY-QJARGJKASA-N
• XLogP: 2.11
• TPSA: 266.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.13
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?

The IUPAC name of (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide (CID 70346775) is (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide.

What is the SMILES notation for (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?

The canonical SMILES for (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCC(C)OCCC(C)OCCN)NC(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.

What is the InChIKey of (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?

The InChIKey is VCKJUHZMZYZXFY-QJARGJKASA-N. The full InChI is InChI=1S/C43H68N8O9S/c1-31(60-24-21-44)20-23-59-32(2)26-48-40(53)29-58-28-39(52)47-22-10-9-15-37(42(54)49-27-34-16-18-36(19-17-34)41(45)46)50-43(55)38(25-33-11-5-3-6-12-33)51-61(56,57)30-35-13-7-4-8-14-35/h4,7-8,13-14,16-19,31-33,37-38,51H,3,5-6,9-12,15,20-30,44H2,1-2H3,(H3,45,46)(H,47,52)(H,48,53)(H,49,54)(H,50,55)/t31?,32?,37-,38+/m0/s1.

What are the key properties of (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?

(2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide has a molecular weight of 873.13 g/mol, XLogP of 2.11, 30 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[2-[2-[2-[3-(2-aminoethoxy)butoxy]propylamino]-2-oxoethoxy]acetyl]amino]-2-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide is sourced from PubChem (CID 70346775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).