2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide

C35H57N5O8S2 — CID 70042089

About 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide

2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide (PubChem CID 70042089) has the molecular formula C35H57N5O8S2 and a molecular weight of 740.00 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide
• PubChem CID: 70042089
• Molecular Formula: C35H57N5O8S2
• Molecular Weight: 740.00 g/mol
• Exact Mass: 739.36
• IUPAC Name: 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide
• SMILES: CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C35H57N5O8S2/c1-5-6-17-38-50(47,48)23-31(41)32(42)29(19-26-15-11-8-12-16-26)39-30(20-28-21-36-24-37-28)34(44)40-33(43)27(18-25-13-9-7-10-14-25)22-49(45,46)35(2,3)4/h7,9-10,13-14,21,24,26-27,29-32,38-39,41-42H,5-6,8,11-12,15-20,22-23H2,1-4H3,(H,36,37)(H,40,43,44)/t27?,29-,30-,31-,32+/m0/s1
• InChIKey: PGSUJYFXFLQTCS-DWCGMGQXSA-N
• XLogP: 2.41
• TPSA: 207.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.00
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide?

The IUPAC name of 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide (CID 70042089) is 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide.

What is the SMILES notation for 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide?

The canonical SMILES for 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide is CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C.

What is the InChIKey of 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide?

The InChIKey is PGSUJYFXFLQTCS-DWCGMGQXSA-N. The full InChI is InChI=1S/C35H57N5O8S2/c1-5-6-17-38-50(47,48)23-31(41)32(42)29(19-26-15-11-8-12-16-26)39-30(20-28-21-36-24-37-28)34(44)40-33(43)27(18-25-13-9-7-10-14-25)22-49(45,46)35(2,3)4/h7,9-10,13-14,21,24,26-27,29-32,38-39,41-42H,5-6,8,11-12,15-20,22-23H2,1-4H3,(H,36,37)(H,40,43,44)/t27?,29-,30-,31-,32+/m0/s1.

What are the key properties of 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide?

2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide has a molecular weight of 740.00 g/mol, XLogP of 2.41, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide is sourced from PubChem (CID 70042089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).