2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid

C25H31N3O4S — CID 23438950

IUPAC2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
SMILESCC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-6-7-13-25)24(32)27-20(23(30)31)14-17-10-11-19(26-15-17)18-8-4-3-5-9-18/h3-5,8-11,15-16,20-21,33H,6-7,12-14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyOTJKFLHQYZKECX-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.24
Rot. Bonds9

About 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid

2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid (PubChem CID 23438950) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
PubChem CID23438950
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
SMILESCC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)nc2)C(=O)O)CCCC1
InChIInChI=1S/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-6-7-13-25)24(32)27-20(23(30)31)14-17-10-11-19(26-15-17)18-8-4-3-5-9-18/h3-5,8-11,15-16,20-21,33H,6-7,12-14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyOTJKFLHQYZKECX-UHFFFAOYSA-N
XLogP3.24
TPSA108.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid (CID 23438950) is 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid is CC(C)C(S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)nc2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid?
The InChIKey is OTJKFLHQYZKECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-16(2)21(33)22(29)28-25(12-6-7-13-25)24(32)27-20(23(30)31)14-17-10-11-19(26-15-17)18-8-4-3-5-9-18/h3-5,8-11,15-16,20-21,33H,6-7,12-14H2,1-2H3,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid?
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid has a molecular weight of 469.61 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 23438950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).