trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C26H30ClN3O7 — CID 91022971

IUPACtrans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1nc(Cl)ccc1C(=O)Nc1ccc(CC(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)C(=O)O)cc1
InChIInChI=1S/C26H30ClN3O7/c1-25(2)17(11-12-26(25,3)24(35)36)21(32)29-18(23(33)34)13-14-5-7-15(8-6-14)28-20(31)16-9-10-19(27)30-22(16)37-4/h5-10,17-18H,11-13H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)(H,35,36)/t17-,18?,26+/m1/s1
InChIKeyVLLVRZGIPBWVOB-BHXRTPDVSA-N
MW531.99 g/mol
LogP3.63
Rot. Bonds9

About trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 91022971) has the molecular formula C26H30ClN3O7 and a molecular weight of 531.99 g/mol. Its IUPAC name is trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID91022971
Molecular FormulaC26H30ClN3O7
Molecular Weight531.99 g/mol
Exact Mass531.18
IUPAC Nametrans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1nc(Cl)ccc1C(=O)Nc1ccc(CC(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)C(=O)O)cc1
InChIInChI=1S/C26H30ClN3O7/c1-25(2)17(11-12-26(25,3)24(35)36)21(32)29-18(23(33)34)13-14-5-7-15(8-6-14)28-20(31)16-9-10-19(27)30-22(16)37-4/h5-10,17-18H,11-13H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)(H,35,36)/t17-,18?,26+/m1/s1
InChIKeyVLLVRZGIPBWVOB-BHXRTPDVSA-N
XLogP3.63
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 57018654
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 22898788
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
2-[[(1S,3R)-3-cyano-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 91007619
trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 774564
(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59079988
methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate
CID 142003140
(2S)-2-[[(1S,3R)-3-(carboxymethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077076
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 18185140
(2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 87883741

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 91022971) is trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is COc1nc(Cl)ccc1C(=O)Nc1ccc(CC(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)C(=O)O)cc1.
What is the InChIKey of trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is VLLVRZGIPBWVOB-BHXRTPDVSA-N. The full InChI is InChI=1S/C26H30ClN3O7/c1-25(2)17(11-12-26(25,3)24(35)36)21(32)29-18(23(33)34)13-14-5-7-15(8-6-14)28-20(31)16-9-10-19(27)30-22(16)37-4/h5-10,17-18H,11-13H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)(H,35,36)/t17-,18?,26+/m1/s1.
What are the key properties of trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 531.99 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 91022971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).