sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C23H40N3NaO8S — CID 166628234

IUPACsodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OC1CCC(C(C)C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H41N3O8S.Na/c1-13(2)11-18(26-23(30)34-17-7-5-15(6-8-17)14(3)4)21(28)25-19(22(29)35(31,32)33)12-16-9-10-24-20(16)27;/h13-19,22,29H,5-12H2,1-4H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t15?,16-,17?,18-,19-,22?;/m0./s1
InChIKeyFKPFBNPQWXSQDH-NZMIESGUSA-M
MW541.64 g/mol
LogP-1.78
Rot. Bonds11

About sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 166628234) has the molecular formula C23H40N3NaO8S and a molecular weight of 541.64 g/mol. Its IUPAC name is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
PubChem CID166628234
Molecular FormulaC23H40N3NaO8S
Molecular Weight541.64 g/mol
Exact Mass541.24
IUPAC Namesodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OC1CCC(C(C)C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H41N3O8S.Na/c1-13(2)11-18(26-23(30)34-17-7-5-15(6-8-17)14(3)4)21(28)25-19(22(29)35(31,32)33)12-16-9-10-24-20(16)27;/h13-19,22,29H,5-12H2,1-4H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t15?,16-,17?,18-,19-,22?;/m0./s1
InChIKeyFKPFBNPQWXSQDH-NZMIESGUSA-M
XLogP-1.78
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 166628234) is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OC1CCC(C(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)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The InChIKey is FKPFBNPQWXSQDH-NZMIESGUSA-M. The full InChI is InChI=1S/C23H41N3O8S.Na/c1-13(2)11-18(26-23(30)34-17-7-5-15(6-8-17)14(3)4)21(28)25-19(22(29)35(31,32)33)12-16-9-10-24-20(16)27;/h13-19,22,29H,5-12H2,1-4H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t15?,16-,17?,18-,19-,22?;/m0./s1.
What are the key properties of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 541.64 g/mol, XLogP of -1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 166628234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).