sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C22H38N3NaO8S — CID 166626917

IUPACsodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H39N3O8S.Na/c1-13(2)11-16(25-21(29)33-15-5-8-22(3,4)9-6-15)19(27)24-17(20(28)34(30,31)32)12-14-7-10-23-18(14)26;/h13-17,20,28H,5-12H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1
InChIKeyHTUZOXFIAOEOSJ-OPOLGWMESA-M
MW527.62 g/mol
LogP-2.03
Rot. Bonds10

About sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 166626917) has the molecular formula C22H38N3NaO8S and a molecular weight of 527.62 g/mol. Its IUPAC name is sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
PubChem CID166626917
Molecular FormulaC22H38N3NaO8S
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Namesodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H39N3O8S.Na/c1-13(2)11-16(25-21(29)33-15-5-8-22(3,4)9-6-15)19(27)24-17(20(28)34(30,31)32)12-14-7-10-23-18(14)26;/h13-17,20,28H,5-12H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1
InChIKeyHTUZOXFIAOEOSJ-OPOLGWMESA-M
XLogP-2.03
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The IUPAC name of sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 166626917) is sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)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-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The InChIKey is HTUZOXFIAOEOSJ-OPOLGWMESA-M. The full InChI is InChI=1S/C22H39N3O8S.Na/c1-13(2)11-16(25-21(29)33-15-5-8-22(3,4)9-6-15)19(27)24-17(20(28)34(30,31)32)12-14-7-10-23-18(14)26;/h13-17,20,28H,5-12H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1.
What are the key properties of sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
sodium (2S)-2-[[(2S)-2-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 527.62 g/mol, XLogP of -2.03, 10 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-[(4,4-dimethylcyclohexyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 166626917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).