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

C26H39N3O8S — CID 155818923

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)OC1CCC(c2ccccc2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O
InChIInChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18?,19-,20?,21-,22-,25+/m0/s1
InChIKeyGQBZOCZYIKJBAR-FUDCQAQESA-N
MW553.68 g/mol
LogP2.07
Rot. Bonds11

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

(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 155818923) has the molecular formula C26H39N3O8S and a molecular weight of 553.68 g/mol. Its IUPAC name is (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
PubChem CID155818923
Molecular FormulaC26H39N3O8S
Molecular Weight553.68 g/mol
Exact Mass553.25
IUPAC Name(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)OC1CCC(c2ccccc2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O
InChIInChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18?,19-,20?,21-,22-,25+/m0/s1
InChIKeyGQBZOCZYIKJBAR-FUDCQAQESA-N
XLogP2.07
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 52.07
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 (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 155818923) is (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OC1CCC(c2ccccc2)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O.
What is the InChIKey of (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
The InChIKey is GQBZOCZYIKJBAR-FUDCQAQESA-N. The full InChI is InChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18?,19-,20?,21-,22-,25+/m0/s1.
What are the key properties of (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 553.68 g/mol, XLogP of 2.07, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 155818923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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