N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide

C29H28N4O4 — CID 142753807

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COCc3ccccc3)cc2)n1
InChIInChI=1S/C29H28N4O4/c1-20-16-26(29(36)31-25(27(34)28(30)35)17-21-8-4-2-5-9-21)33(32-20)24-14-12-23(13-15-24)19-37-18-22-10-6-3-7-11-22/h2-16,25H,17-19H2,1H3,(H2,30,35)(H,31,36)/t25-/m0/s1
InChIKeyUDNJNAJJVKZEPE-VWLOTQADSA-N
MW496.57 g/mol
LogP3.29
Rot. Bonds11

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 142753807) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
PubChem CID142753807
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COCc3ccccc3)cc2)n1
InChIInChI=1S/C29H28N4O4/c1-20-16-26(29(36)31-25(27(34)28(30)35)17-21-8-4-2-5-9-21)33(32-20)24-14-12-23(13-15-24)19-37-18-22-10-6-3-7-11-22/h2-16,25H,17-19H2,1H3,(H2,30,35)(H,31,36)/t25-/m0/s1
InChIKeyUDNJNAJJVKZEPE-VWLOTQADSA-N
XLogP3.29
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753670
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397170
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753803
benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene
CID 142317020
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397178
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(3-methylphenyl)pyrazole-3-carboxamide
CID 165387000
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397037
2-[3-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide
CID 134397013
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[(benzylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 142316952
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 142753634

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide (CID 142753807) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COCc3ccccc3)cc2)n1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is UDNJNAJJVKZEPE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20-16-26(29(36)31-25(27(34)28(30)35)17-21-8-4-2-5-9-21)33(32-20)24-14-12-23(13-15-24)19-37-18-22-10-6-3-7-11-22/h2-16,25H,17-19H2,1H3,(H2,30,35)(H,31,36)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 142753807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).