(2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid

C23H25N7O4 — CID 175438185

IUPAC(2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)O)n(N)c3C(N)=O)cc2)nc1
InChIInChI=1S/C23H25N7O4/c1-13-5-10-17(26-12-13)27-22(32)15-8-6-14(7-9-15)18-19(20(24)31)30(25)21(28-18)16-4-2-3-11-29(16)23(33)34/h5-10,12,16H,2-4,11,25H2,1H3,(H2,24,31)(H,33,34)(H,26,27,32)/t16-/m0/s1
InChIKeyANVOAYGTDVFRDC-INIZCTEOSA-N
MW463.50 g/mol
LogP2.52
Rot. Bonds5

About (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid

(2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 175438185) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID175438185
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name(2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)O)n(N)c3C(N)=O)cc2)nc1
InChIInChI=1S/C23H25N7O4/c1-13-5-10-17(26-12-13)27-22(32)15-8-6-14(7-9-15)18-19(20(24)31)30(25)21(28-18)16-4-2-3-11-29(16)23(33)34/h5-10,12,16H,2-4,11,25H2,1H3,(H2,24,31)(H,33,34)(H,26,27,32)/t16-/m0/s1
InChIKeyANVOAYGTDVFRDC-INIZCTEOSA-N
XLogP2.52
TPSA169.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 155307703
3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide
CID 175437749
(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid
CID 175072796
(2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 175075490
3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307291
3-amino-2-[1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307455
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175075466
3-amino-2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307263
2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid
CID 175080899
3-amino-2-(1-prop-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307452
3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 167631879
3-amino-2-(1-prop-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid (CID 175438185) is (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid is Cc1ccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)O)n(N)c3C(N)=O)cc2)nc1.
What is the InChIKey of (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is ANVOAYGTDVFRDC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-13-5-10-17(26-12-13)27-22(32)15-8-6-14(7-9-15)18-19(20(24)31)30(25)21(28-18)16-4-2-3-11-29(16)23(33)34/h5-10,12,16H,2-4,11,25H2,1H3,(H2,24,31)(H,33,34)(H,26,27,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid?
(2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 463.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175438185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).