2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide

C28H27N5O4 — CID 1339681

IUPAC2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide
SMILESCc1c(NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H27N5O4/c1-18(25(34)31-24-19(2)32(3)33(28(24)37)21-14-8-5-9-15-21)29-27(36)22-16-10-11-17-23(22)30-26(35)20-12-6-4-7-13-20/h4-18H,1-3H3,(H,29,36)(H,30,35)(H,31,34)/t18-/m0/s1
InChIKeyBXBBTPNMXQAEAZ-SFHVURJKSA-N
MW497.56 g/mol
LogP3.49
Rot. Bonds7

About 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide

2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide (PubChem CID 1339681) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide
PubChem CID1339681
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide
SMILESCc1c(NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H27N5O4/c1-18(25(34)31-24-19(2)32(3)33(28(24)37)21-14-8-5-9-15-21)29-27(36)22-16-10-11-17-23(22)30-26(35)20-12-6-4-7-13-20/h4-18H,1-3H3,(H,29,36)(H,30,35)(H,31,34)/t18-/m0/s1
InChIKeyBXBBTPNMXQAEAZ-SFHVURJKSA-N
XLogP3.49
TPSA114.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112759168
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
2-(2,3-dimethylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51224570
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate
CID 2412110
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
N-[1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl]-2-[(4-methylbenzoyl)amino]benzamide
CID 3829740
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide (CID 1339681) is 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide is Cc1c(NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is BXBBTPNMXQAEAZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-18(25(34)31-24-19(2)32(3)33(28(24)37)21-14-8-5-9-15-21)29-27(36)22-16-10-11-17-23(22)30-26(35)20-12-6-4-7-13-20/h4-18H,1-3H3,(H,29,36)(H,30,35)(H,31,34)/t18-/m0/s1.
What are the key properties of 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide?
2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 497.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 1339681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).