(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid

C20H24N4O4 — CID 119367660

IUPAC(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(Cn1cc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cn1)NC1CCCCC1
InChIInChI=1S/C20H24N4O4/c25-17(22-16-9-5-2-6-10-16)13-24-12-15(11-21-24)19(26)23-18(20(27)28)14-7-3-1-4-8-14/h1,3-4,7-8,11-12,16,18H,2,5-6,9-10,13H2,(H,22,25)(H,23,26)(H,27,28)/t18-/m1/s1
InChIKeyDLILFVJCRIYPGS-GOSISDBHSA-N
MW384.44 g/mol
LogP1.89
Rot. Bonds7

About (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid

(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid (PubChem CID 119367660) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid
PubChem CID119367660
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(Cn1cc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cn1)NC1CCCCC1
InChIInChI=1S/C20H24N4O4/c25-17(22-16-9-5-2-6-10-16)13-24-12-15(11-21-24)19(26)23-18(20(27)28)14-7-3-1-4-8-14/h1,3-4,7-8,11-12,16,18H,2,5-6,9-10,13H2,(H,22,25)(H,23,26)(H,27,28)/t18-/m1/s1
InChIKeyDLILFVJCRIYPGS-GOSISDBHSA-N
XLogP1.89
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119348304
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
4-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 120534951
2-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621986
1-[2-(cyclohexylamino)-2-oxoethyl]-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide
CID 119502724
1-benzyl-N-cyclohexylpyrazole-4-carboxamide
CID 40710526
N-[2-(aminomethyl)cyclohexyl]-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carboxamide;hydrochloride
CID 119611274
1-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447622
(2R)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-2-carboxylic acid
CID 120537481
2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid
CID 119113414
(3S)-1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514198
1-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-N-piperidin-4-ylpyrazole-4-carboxamide
CID 119443299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid (CID 119367660) is (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid is O=C(Cn1cc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cn1)NC1CCCCC1.
What is the InChIKey of (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is DLILFVJCRIYPGS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N4O4/c25-17(22-16-9-5-2-6-10-16)13-24-12-15(11-21-24)19(26)23-18(20(27)28)14-7-3-1-4-8-14/h1,3-4,7-8,11-12,16,18H,2,5-6,9-10,13H2,(H,22,25)(H,23,26)(H,27,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid?
(2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 384.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 119367660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).