(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid

C31H42ClN3O8S — CID 156858027

About (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid

(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid (PubChem CID 156858027) has the molecular formula C31H42ClN3O8S and a molecular weight of 652.21 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid
• PubChem CID: 156858027
• Molecular Formula: C31H42ClN3O8S
• Molecular Weight: 652.21 g/mol
• Exact Mass: 651.24
• IUPAC Name: (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid
• SMILES: CN(CCc1ccccc1)C(=O)CC[C@@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O)O
• InChI: InChI=1S/C31H42ClN3O8S/c1-35(18-17-22-9-4-2-5-10-22)28(36)16-15-26(30(38)44(40,41)42)33-29(37)27(20-23-11-6-3-7-12-23)34-31(39)43-21-24-13-8-14-25(32)19-24/h2,4-5,8-10,13-14,19,23,26-27,30,38H,3,6-7,11-12,15-18,20-21H2,1H3,(H,33,37)(H,34,39)(H,40,41,42)/t26-,27-,30?/m1/s1
• InChIKey: WOJMPEXRKMRDGT-KXNYULQOSA-N
• XLogP: 4.08
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.21
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid (CID 156858027) is (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid is CN(CCc1ccccc1)C(=O)CC[C@@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid?

The InChIKey is WOJMPEXRKMRDGT-KXNYULQOSA-N. The full InChI is InChI=1S/C31H42ClN3O8S/c1-35(18-17-22-9-4-2-5-10-22)28(36)16-15-26(30(38)44(40,41)42)33-29(37)27(20-23-11-6-3-7-12-23)34-31(39)43-21-24-13-8-14-25(32)19-24/h2,4-5,8-10,13-14,19,23,26-27,30,38H,3,6-7,11-12,15-18,20-21H2,1H3,(H,33,37)(H,34,39)(H,40,41,42)/t26-,27-,30?/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid?

(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid has a molecular weight of 652.21 g/mol, XLogP of 4.08, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid is sourced from PubChem (CID 156858027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).