(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

C24H23ClN6O4 — CID 68803768

IUPAC(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)nc1C(=O)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C24H23ClN6O4/c25-17-6-4-14(5-7-17)11-28-22(32)16-3-1-2-15(10-16)19-12-27-21(26)20(30-19)23(33)29-18-8-9-31(13-18)24(34)35/h1-7,10,12,18H,8-9,11,13H2,(H2,26,27)(H,28,32)(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyWVQRHDCQHUBPGS-SFHVURJKSA-N
MW494.94 g/mol
LogP2.79
Rot. Bonds6

About (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 68803768) has the molecular formula C24H23ClN6O4 and a molecular weight of 494.94 g/mol. Its IUPAC name is (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID68803768
Molecular FormulaC24H23ClN6O4
Molecular Weight494.94 g/mol
Exact Mass494.15
IUPAC Name(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)nc1C(=O)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C24H23ClN6O4/c25-17-6-4-14(5-7-17)11-28-22(32)16-3-1-2-15(10-16)19-12-27-21(26)20(30-19)23(33)29-18-8-9-31(13-18)24(34)35/h1-7,10,12,18H,8-9,11,13H2,(H2,26,27)(H,28,32)(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyWVQRHDCQHUBPGS-SFHVURJKSA-N
XLogP2.79
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650950
3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650566
3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68650751
(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68651226
(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68651451
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-amino-6-[3-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68650258
tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 68651679
3-amino-6-[3-[(3,5-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68651270
(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 68650377
3-amino-6-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68652015
3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide;3-amino-6-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide;3-amino-6-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide;tert-butyl (3S)-3-[[3-amino-6-[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 173100727

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 68803768) is (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is Nc1ncc(-c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)nc1C(=O)N[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is WVQRHDCQHUBPGS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23ClN6O4/c25-17-6-4-14(5-7-17)11-28-22(32)16-3-1-2-15(10-16)19-12-27-21(26)20(30-19)23(33)29-18-8-9-31(13-18)24(34)35/h1-7,10,12,18H,8-9,11,13H2,(H2,26,27)(H,28,32)(H,29,33)(H,34,35)/t18-/m0/s1.
What are the key properties of (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 494.94 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68803768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).