3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide

C31H41Cl2N5O3 — CID 70028724

IUPAC3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide
SMILESNCCC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2CCCCC2CNC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C31H41Cl2N5O3/c32-25-11-10-23(26(33)20-25)19-27(36-29(39)12-13-34)31(41)38-16-14-37(15-17-38)28-9-5-4-8-24(28)21-35-30(40)18-22-6-2-1-3-7-22/h1-3,6-7,10-11,20,24,27-28H,4-5,8-9,12-19,21,34H2,(H,35,40)(H,36,39)
InChIKeySAQVACTWAXJCEI-UHFFFAOYSA-N
MW602.61 g/mol
LogP3.43
Rot. Bonds11

About 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide

3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide (PubChem CID 70028724) has the molecular formula C31H41Cl2N5O3 and a molecular weight of 602.61 g/mol. Its IUPAC name is 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide
PubChem CID70028724
Molecular FormulaC31H41Cl2N5O3
Molecular Weight602.61 g/mol
Exact Mass601.26
IUPAC Name3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide
SMILESNCCC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2CCCCC2CNC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C31H41Cl2N5O3/c32-25-11-10-23(26(33)20-25)19-27(36-29(39)12-13-34)31(41)38-16-14-37(15-17-38)28-9-5-4-8-24(28)21-35-30(40)18-22-6-2-1-3-7-22/h1-3,6-7,10-11,20,24,27-28H,4-5,8-9,12-19,21,34H2,(H,35,40)(H,36,39)
InChIKeySAQVACTWAXJCEI-UHFFFAOYSA-N
XLogP3.43
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide
CID 75011620
tert-butyl 3-amino-4-[[3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)cycloheptyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 70028403
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
CID 44562497
3-amino-N-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one
CID 159459350
[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate
CID 10439210
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(2-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
CID 44562538
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
CID 58633979
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
N-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 146256797
2-amino-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 119310977
6-amino-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 3951610
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide?
The IUPAC name of 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide (CID 70028724) is 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide.
What is the SMILES notation for 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide?
The canonical SMILES for 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide is NCCC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2CCCCC2CNC(=O)Cc2ccccc2)CC1.
What is the InChIKey of 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide?
The InChIKey is SAQVACTWAXJCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2N5O3/c32-25-11-10-23(26(33)20-25)19-27(36-29(39)12-13-34)31(41)38-16-14-37(15-17-38)28-9-5-4-8-24(28)21-35-30(40)18-22-6-2-1-3-7-22/h1-3,6-7,10-11,20,24,27-28H,4-5,8-9,12-19,21,34H2,(H,35,40)(H,36,39).
What are the key properties of 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide?
3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide has a molecular weight of 602.61 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 70028724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).