N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide

C45H50N6O3 — CID 59325185

IUPACN-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1cccc(N2CCC(C(=O)NCCC(N)=O)CC2)c1
InChIInChI=1S/C45H50N6O3/c1-33-28-41(45(54)50-27-26-48(31-35-14-7-3-8-15-35)32-40(50)29-34-12-5-2-6-13-34)43(36-16-9-4-10-17-36)51(33)39-19-11-18-38(30-39)49-24-21-37(22-25-49)44(53)47-23-20-42(46)52/h2-19,28,30,37,40H,20-27,29,31-32H2,1H3,(H2,46,52)(H,47,53)/t40-/m1/s1
InChIKeyKXUTVNLYWGZNFD-RRHRGVEJSA-N
MW722.93 g/mol
LogP6.23
Rot. Bonds12

About N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide

N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide (PubChem CID 59325185) has the molecular formula C45H50N6O3 and a molecular weight of 722.93 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide
PubChem CID59325185
Molecular FormulaC45H50N6O3
Molecular Weight722.93 g/mol
Exact Mass722.39
IUPAC NameN-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1cccc(N2CCC(C(=O)NCCC(N)=O)CC2)c1
InChIInChI=1S/C45H50N6O3/c1-33-28-41(45(54)50-27-26-48(31-35-14-7-3-8-15-35)32-40(50)29-34-12-5-2-6-13-34)43(36-16-9-4-10-17-36)51(33)39-19-11-18-38(30-39)49-24-21-37(22-25-49)44(53)47-23-20-42(46)52/h2-19,28,30,37,40H,20-27,29,31-32H2,1H3,(H2,46,52)(H,47,53)/t40-/m1/s1
InChIKeyKXUTVNLYWGZNFD-RRHRGVEJSA-N
XLogP6.23
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
CID 59325096
2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
CID 59324596
[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
CID 69266587
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 86641760
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
CID 90789591
2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide
CID 70313650
(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68664986
(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665328
[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone
CID 59324495
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
CID 68665139

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide (CID 59325185) is N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide is Cc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1cccc(N2CCC(C(=O)NCCC(N)=O)CC2)c1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide?
The InChIKey is KXUTVNLYWGZNFD-RRHRGVEJSA-N. The full InChI is InChI=1S/C45H50N6O3/c1-33-28-41(45(54)50-27-26-48(31-35-14-7-3-8-15-35)32-40(50)29-34-12-5-2-6-13-34)43(36-16-9-4-10-17-36)51(33)39-19-11-18-38(30-39)49-24-21-37(22-25-49)44(53)47-23-20-42(46)52/h2-19,28,30,37,40H,20-27,29,31-32H2,1H3,(H2,46,52)(H,47,53)/t40-/m1/s1.
What are the key properties of N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide?
N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide has a molecular weight of 722.93 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 59325185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).