methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

C24H25N5O5 — CID 142753803

IUPACmethyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(-n2nc(C)cc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)cc1
InChIInChI=1S/C24H25N5O5/c1-15-12-20(29(28-15)18-10-8-17(9-11-18)14-26-24(33)34-2)23(32)27-19(21(30)22(25)31)13-16-6-4-3-5-7-16/h3-12,19H,13-14H2,1-2H3,(H2,25,31)(H,26,33)(H,27,32)/t19-/m0/s1
InChIKeyALZFNCSZPVQVHD-IBGZPJMESA-N
MW463.49 g/mol
LogP1.43
Rot. Bonds9

About methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 142753803) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID142753803
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Namemethyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(-n2nc(C)cc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)cc1
InChIInChI=1S/C24H25N5O5/c1-15-12-20(29(28-15)18-10-8-17(9-11-18)14-26-24(33)34-2)23(32)27-19(21(30)22(25)31)13-16-6-4-3-5-7-16/h3-12,19H,13-14H2,1-2H3,(H2,25,31)(H,26,33)(H,27,32)/t19-/m0/s1
InChIKeyALZFNCSZPVQVHD-IBGZPJMESA-N
XLogP1.43
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
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-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807
2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 158114918
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397178
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-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 142753795
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-[3-(benzamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 142753710
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (CID 142753803) is methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is COC(=O)NCc1ccc(-n2nc(C)cc2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)cc1.
What is the InChIKey of methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is ALZFNCSZPVQVHD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N5O5/c1-15-12-20(29(28-15)18-10-8-17(9-11-18)14-26-24(33)34-2)23(32)27-19(21(30)22(25)31)13-16-6-4-3-5-7-16/h3-12,19H,13-14H2,1-2H3,(H2,25,31)(H,26,33)(H,27,32)/t19-/m0/s1.
What are the key properties of methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 463.49 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 142753803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).