(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C23H41N3O8S — CID 155818922

IUPAC(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O)CC1
InChIInChI=1S/C23H41N3O8S/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)/t15?,16-,17?,18-,19-,22-/m0/s1
InChIKeyVCQYBHSDNWQLAS-ADMUYOJGSA-N
MW519.66 g/mol
LogP1.70
Rot. Bonds12

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

(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 155818922) has the molecular formula C23H41N3O8S and a molecular weight of 519.66 g/mol. Its IUPAC name is (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
PubChem CID155818922
Molecular FormulaC23H41N3O8S
Molecular Weight519.66 g/mol
Exact Mass519.26
IUPAC Name(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O)CC1
InChIInChI=1S/C23H41N3O8S/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)/t15?,16-,17?,18-,19-,22-/m0/s1
InChIKeyVCQYBHSDNWQLAS-ADMUYOJGSA-N
XLogP1.70
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 155818922) is (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O)CC1.
What is the InChIKey of (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The InChIKey is VCQYBHSDNWQLAS-ADMUYOJGSA-N. The full InChI is InChI=1S/C23H41N3O8S/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)/t15?,16-,17?,18-,19-,22-/m0/s1.
What are the key properties of (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 519.66 g/mol, XLogP of 1.70, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-propylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 155818922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).