(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid

C32H38ClN5O8 — CID 118898577

IUPAC(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCN(C(=O)O)C3C(C)(C)C)cc2)cnn1C
InChIInChI=1S/C32H38ClN5O8/c1-7-44-31(43)46-19(2)45-29(40)25-22(18-35-36(25)6)20-12-14-21(15-13-20)28(39)38(27-23(33)10-8-16-34-27)24-11-9-17-37(30(41)42)26(24)32(3,4)5/h8,10,12-16,18-19,24,26H,7,9,11,17H2,1-6H3,(H,41,42)/t19?,24-,26?/m1/s1
InChIKeyXPIZMTJBMVDUJI-KBXRBSQXSA-N
MW656.14 g/mol
LogP6.02
Rot. Bonds8

About (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid

(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 118898577) has the molecular formula C32H38ClN5O8 and a molecular weight of 656.14 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid
PubChem CID118898577
Molecular FormulaC32H38ClN5O8
Molecular Weight656.14 g/mol
Exact Mass655.24
IUPAC Name(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCN(C(=O)O)C3C(C)(C)C)cc2)cnn1C
InChIInChI=1S/C32H38ClN5O8/c1-7-44-31(43)46-19(2)45-29(40)25-22(18-35-36(25)6)20-12-14-21(15-13-20)28(39)38(27-23(33)10-8-16-34-27)24-11-9-17-37(30(41)42)26(24)32(3,4)5/h8,10,12-16,18-19,24,26H,7,9,11,17H2,1-6H3,(H,41,42)/t19?,24-,26?/m1/s1
InChIKeyXPIZMTJBMVDUJI-KBXRBSQXSA-N
XLogP6.02
TPSA153.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-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

(3R)-2-tert-butyl-3-[(3-methyl-2-pyridinyl)-[4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid
CID 118898572
tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 123659362
tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 123895750
2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid
CID 87837055
4-(4-tert-butylphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82372837
[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate
CID 145059240
(3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 155123375
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
[5-chloro-2-(ethylamino)-4-pyridinyl]-(2-methylpyrrolidin-1-yl)methanone
CID 114921368
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629497
N-(3-chloro-2-pyridinyl)-N-(1-methylpiperidin-4-yl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 167238457
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 16639207

Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid (CID 118898577) is (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid is CCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCN(C(=O)O)C3C(C)(C)C)cc2)cnn1C.
What is the InChIKey of (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is XPIZMTJBMVDUJI-KBXRBSQXSA-N. The full InChI is InChI=1S/C32H38ClN5O8/c1-7-44-31(43)46-19(2)45-29(40)25-22(18-35-36(25)6)20-12-14-21(15-13-20)28(39)38(27-23(33)10-8-16-34-27)24-11-9-17-37(30(41)42)26(24)32(3,4)5/h8,10,12-16,18-19,24,26H,7,9,11,17H2,1-6H3,(H,41,42)/t19?,24-,26?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid?
(3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 656.14 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-[(3-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118898577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).