N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide

C52H50N8O7 — CID 134397160

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COc3ccc(CC(C)(C)c4cc(C(=O)NC(Cc5ccccc5)C(=O)C(N)=O)n(-c5ccccc5)n4)cc3)cc2)n1
InChIInChI=1S/C52H50N8O7/c1-33-27-43(50(65)55-41(46(61)48(53)63)28-34-13-7-4-8-14-34)59(57-33)39-23-19-37(20-24-39)32-67-40-25-21-36(22-26-40)31-52(2,3)45-30-44(60(58-45)38-17-11-6-12-18-38)51(66)56-42(47(62)49(54)64)29-35-15-9-5-10-16-35/h4-27,30,41-42H,28-29,31-32H2,1-3H3,(H2,53,63)(H2,54,64)(H,55,65)(H,56,66)
InChIKeyMEVKNZJGXLPUTL-UHFFFAOYSA-N
MW899.02 g/mol
LogP5.26
Rot. Bonds20

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 134397160) has the molecular formula C52H50N8O7 and a molecular weight of 899.02 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID134397160
Molecular FormulaC52H50N8O7
Molecular Weight899.02 g/mol
Exact Mass898.38
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COc3ccc(CC(C)(C)c4cc(C(=O)NC(Cc5ccccc5)C(=O)C(N)=O)n(-c5ccccc5)n4)cc3)cc2)n1
InChIInChI=1S/C52H50N8O7/c1-33-27-43(50(65)55-41(46(61)48(53)63)28-34-13-7-4-8-14-34)59(57-33)39-23-19-37(20-24-39)32-67-40-25-21-36(22-26-40)31-52(2,3)45-30-44(60(58-45)38-17-11-6-12-18-38)51(66)56-42(47(62)49(54)64)29-35-15-9-5-10-16-35/h4-27,30,41-42H,28-29,31-32H2,1-3H3,(H2,53,63)(H2,54,64)(H,55,65)(H,56,66)
InChIKeyMEVKNZJGXLPUTL-UHFFFAOYSA-N
XLogP5.26
TPSA223.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.02
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 134397160) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(COc3ccc(CC(C)(C)c4cc(C(=O)NC(Cc5ccccc5)C(=O)C(N)=O)n(-c5ccccc5)n4)cc3)cc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is MEVKNZJGXLPUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N8O7/c1-33-27-43(50(65)55-41(46(61)48(53)63)28-34-13-7-4-8-14-34)59(57-33)39-23-19-37(20-24-39)32-67-40-25-21-36(22-26-40)31-52(2,3)45-30-44(60(58-45)38-17-11-6-12-18-38)51(66)56-42(47(62)49(54)64)29-35-15-9-5-10-16-35/h4-27,30,41-42H,28-29,31-32H2,1-3H3,(H2,53,63)(H2,54,64)(H,55,65)(H,56,66).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 899.02 g/mol, XLogP of 5.26, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134397160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).