benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H49N3O7S — CID 70043942

About benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70043942) has the molecular formula C29H49N3O7S and a molecular weight of 583.79 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 70043942
• Molecular Formula: C29H49N3O7S
• Molecular Weight: 583.79 g/mol
• Exact Mass: 583.33
• IUPAC Name: benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCNS(=O)(=O)C[C@@H](O)C(O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H49N3O7S/c1-4-5-16-30-40(37,38)20-26(33)27(34)24(18-22-12-8-6-9-13-22)31-28(35)25(17-21(2)3)32-29(36)39-19-23-14-10-7-11-15-23/h7,10-11,14-15,21-22,24-27,30,33-34H,4-6,8-9,12-13,16-20H2,1-3H3,(H,31,35)(H,32,36)/t24-,25+,26-,27?/m1/s1
• InChIKey: XXINXILSGHOMAT-TXVRJSAZSA-N
• XLogP: 3.22
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.79
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 70043942) is benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCNS(=O)(=O)C[C@@H](O)C(O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is XXINXILSGHOMAT-TXVRJSAZSA-N. The full InChI is InChI=1S/C29H49N3O7S/c1-4-5-16-30-40(37,38)20-26(33)27(34)24(18-22-12-8-6-9-13-22)31-28(35)25(17-21(2)3)32-29(36)39-19-23-14-10-7-11-15-23/h7,10-11,14-15,21-22,24-27,30,33-34H,4-6,8-9,12-13,16-20H2,1-3H3,(H,31,35)(H,32,36)/t24-,25+,26-,27?/m1/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 583.79 g/mol, XLogP of 3.22, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70043942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).