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

C23H40N3NaO8S — CID 166636390

IUPACsodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C23H41N3O8S.Na/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27;/h14-19,22,29H,4-13H2,1-3H3,(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
InChIKeyHMBHQNMSCOCNRP-NZMIESGUSA-M
MW541.64 g/mol
LogP-1.64
Rot. Bonds12

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

sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 166636390) 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-propylcyclohexyl)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-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
PubChem CID166636390
Molecular FormulaC23H40N3NaO8S
Molecular Weight541.64 g/mol
Exact Mass541.24
IUPAC Namesodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C23H41N3O8S.Na/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27;/h14-19,22,29H,4-13H2,1-3H3,(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
InChIKeyHMBHQNMSCOCNRP-NZMIESGUSA-M
XLogP-1.64
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 5-1.64
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-propylcyclohexyl)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-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 166636390) is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)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-propylcyclohexyl)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-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The InChIKey is HMBHQNMSCOCNRP-NZMIESGUSA-M. The full InChI is InChI=1S/C23H41N3O8S.Na/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27;/h14-19,22,29H,4-13H2,1-3H3,(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-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 541.64 g/mol, XLogP of -1.64, 12 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-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 166636390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).