cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid

C18H24ClN3O4 — CID 59453841

IUPACcis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCC[C@H](NC(=O)c1cccc(Cl)n1)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H24ClN3O4/c1-2-3-7-14(22-16(23)13-9-5-10-15(19)20-13)17(24)21-12-8-4-6-11(12)18(25)26/h5,9-12,14H,2-4,6-8H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11-,12+,14+/m1/s1
InChIKeyGRLLVIBTFJDQFW-DYEKYZERSA-N
MW381.86 g/mol
LogP2.39
Rot. Bonds8

About cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 59453841) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID59453841
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Namecis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCC[C@H](NC(=O)c1cccc(Cl)n1)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H24ClN3O4/c1-2-3-7-14(22-16(23)13-9-5-10-15(19)20-13)17(24)21-12-8-4-6-11(12)18(25)26/h5,9-12,14H,2-4,6-8H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11-,12+,14+/m1/s1
InChIKeyGRLLVIBTFJDQFW-DYEKYZERSA-N
XLogP2.39
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid (CID 59453841) is cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid is CCCC[C@H](NC(=O)c1cccc(Cl)n1)C(=O)N[C@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is GRLLVIBTFJDQFW-DYEKYZERSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-2-3-7-14(22-16(23)13-9-5-10-15(19)20-13)17(24)21-12-8-4-6-11(12)18(25)26/h5,9-12,14H,2-4,6-8H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11-,12+,14+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 381.86 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-2-[(6-chloropyridine-2-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59453841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).