N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide

C31H45ClN4O2 — CID 23635109

IUPACN-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIInChI=1S/C31H45ClN4O2/c1-21(2)30(33-29(37)12-13-34(6)7)27-18-22(3)8-11-28(27)35-14-16-36(17-15-35)31(38)24(5)19-25-9-10-26(32)20-23(25)4/h8-11,18,20-21,24,30H,12-17,19H2,1-7H3,(H,33,37)/t24-,30+/m1/s1
InChIKeyXEPRNTQLEBCAFA-HLADLETHSA-N
MW541.18 g/mol
LogP5.25
Rot. Bonds10

About N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide

N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide (PubChem CID 23635109) has the molecular formula C31H45ClN4O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide
PubChem CID23635109
Molecular FormulaC31H45ClN4O2
Molecular Weight541.18 g/mol
Exact Mass540.32
IUPAC NameN-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIInChI=1S/C31H45ClN4O2/c1-21(2)30(33-29(37)12-13-34(6)7)27-18-22(3)8-11-28(27)35-14-16-36(17-15-35)31(38)24(5)19-25-9-10-26(32)20-23(25)4/h8-11,18,20-21,24,30H,12-17,19H2,1-7H3,(H,33,37)/t24-,30+/m1/s1
InChIKeyXEPRNTQLEBCAFA-HLADLETHSA-N
XLogP5.25
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl)piperazin-1-yl)-5-methylphenyl)-3-methylbutyl)-3-(dimethylamino)propanamide
CID 24740655
1-((R)-1-(4-(2-((S)-1-(2-aminoethylamino)-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)pyrrolidin-2-one
CID 44433270
1-((R)-1-(4-(2-((S)-1-(3-aminopropylamino)-3-methylbutyl)phenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)pyrrolidin-2-one
CID 44433276
N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl)piperazin-1-yl)-5-methylphenyl)-3-methylbutyl)-2-(methylamino)acetamide
CID 44433287
(R)-2-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl)piperazin-1-yl)-5-methylphenyl)-3-methylbutyl)propanamide
CID 44433290
3-amino-N-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide
CID 44434548
N-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 44434550
3-amino-N-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-6-fluorophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide
CID 44434562
(2S)-2-amino-N-[(1S)-1-[2-[4-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]propanamide
CID 44456102
N-[(1S)-1-[2-[4-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide
CID 44456222
(S)-4-(4-{2-[1-(Acetyl-ethyl-amino)-ethyl]-phenyl}-piperazin-1-yl)-3-(4-chloro-benzyl)-N-cyclobutyl-4-oxo-butyramide
CID 10030530
(R)-N-((R)-1-(4-(2-(aminomethyl)phenyl)piperazin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11156852

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide (CID 23635109) is N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide is Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1.
What is the InChIKey of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide?
The InChIKey is XEPRNTQLEBCAFA-HLADLETHSA-N. The full InChI is InChI=1S/C31H45ClN4O2/c1-21(2)30(33-29(37)12-13-34(6)7)27-18-22(3)8-11-28(27)35-14-16-36(17-15-35)31(38)24(5)19-25-9-10-26(32)20-23(25)4/h8-11,18,20-21,24,30H,12-17,19H2,1-7H3,(H,33,37)/t24-,30+/m1/s1.
What are the key properties of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide?
N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide has a molecular weight of 541.18 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methylphenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 23635109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).