(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

C28H33N9O3 — CID 118898572

IUPAC(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
SMILESCc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nn[nH]n2)cc1)[C@@H]1CCCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C28H33N9O3/c1-17-8-6-14-29-25(17)37(21-9-7-15-36(27(39)40)23(21)28(2,3)4)26(38)19-12-10-18(11-13-19)20-16-30-35(5)22(20)24-31-33-34-32-24/h6,8,10-14,16,21,23H,7,9,15H2,1-5H3,(H,39,40)(H,31,32,33,34)/t21-,23?/m1/s1
InChIKeyIDJVQOOZPXYPSH-FKHAVUOCSA-N
MW543.63 g/mol
LogP4.17
Rot. Bonds5

About (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

(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 (PubChem CID 118898572) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118898572
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name(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
SMILESCc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nn[nH]n2)cc1)[C@@H]1CCCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C28H33N9O3/c1-17-8-6-14-29-25(17)37(21-9-7-15-36(27(39)40)23(21)28(2,3)4)26(38)19-12-10-18(11-13-19)20-16-30-35(5)22(20)24-31-33-34-32-24/h6,8,10-14,16,21,23H,7,9,15H2,1-5H3,(H,39,40)(H,31,32,33,34)/t21-,23?/m1/s1
InChIKeyIDJVQOOZPXYPSH-FKHAVUOCSA-N
XLogP4.17
TPSA146.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 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-chloro-2-pyridinyl)-[4-[5-(1-ethoxycarbonyloxyethoxycarbonyl)-1-methylpyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid
CID 118898577
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
4-(1-methylpyrazol-4-yl)-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide
CID 172533416
2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436
4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide
CID 140933909
(2S)-1-[2-(3-methyl-2-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 107147142
2-[1-[(3-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 63309541
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
2-tert-butyl-3-[3-(4-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
CID 137243909
2-[cyclopropyl-[4-(2H-tetrazol-5-yl)benzoyl]amino]acetic acid
CID 60827027
2-(hydroxymethyl)-N-[(3-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxamide
CID 111428254
2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657947

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nn[nH]n2)cc1)[C@@H]1CCCN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is IDJVQOOZPXYPSH-FKHAVUOCSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-17-8-6-14-29-25(17)37(21-9-7-15-36(27(39)40)23(21)28(2,3)4)26(38)19-12-10-18(11-13-19)20-16-30-35(5)22(20)24-31-33-34-32-24/h6,8,10-14,16,21,23H,7,9,15H2,1-5H3,(H,39,40)(H,31,32,33,34)/t21-,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.63 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118898572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).