sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C27H39ClN3NaO8S — CID 162656800

About sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 162656800) has the molecular formula C27H39ClN3NaO8S and a molecular weight of 624.13 g/mol. Its IUPAC name is sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 162656800
• Molecular Formula: C27H39ClN3NaO8S
• Molecular Weight: 624.13 g/mol
• Exact Mass: 623.20
• IUPAC Name: sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)(Cc1cccc(Cl)c1)OC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C27H40ClN3O8S.Na/c1-27(2,16-18-9-6-10-20(28)13-18)39-26(35)31-21(14-17-7-4-3-5-8-17)24(33)30-22(25(34)40(36,37)38)15-19-11-12-29-23(19)32;/h6,9-10,13,17,19,21-22,25,34H,3-5,7-8,11-12,14-16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)(H,36,37,38);/q;+1/p-1/t19-,21-,22-,25?;/m0./s1
• InChIKey: MQOGGOAVSUYYSM-QIAODLAOSA-M
• XLogP: -0.40
• TPSA: 173.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.13
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 162656800) is sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)(Cc1cccc(Cl)c1)OC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is MQOGGOAVSUYYSM-QIAODLAOSA-M. The full InChI is InChI=1S/C27H40ClN3O8S.Na/c1-27(2,16-18-9-6-10-20(28)13-18)39-26(35)31-21(14-17-7-4-3-5-8-17)24(33)30-22(25(34)40(36,37)38)15-19-11-12-29-23(19)32;/h6,9-10,13,17,19,21-22,25,34H,3-5,7-8,11-12,14-16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)(H,36,37,38);/q;+1/p-1/t19-,21-,22-,25?;/m0./s1.

What are the key properties of sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 624.13 g/mol, XLogP of -0.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 162656800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).