(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide

C29H30Cl2N4O3 — CID 98399877

IUPAC(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cl)c2ccccc2)CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C29H30Cl2N4O3/c1-20-19-34(15-16-35(20)29(38)32-24-14-8-13-23(30)18-24)28(37)25(17-21-9-4-2-5-10-21)33-27(36)26(31)22-11-6-3-7-12-22/h2-14,18,20,25-26H,15-17,19H2,1H3,(H,32,38)(H,33,36)/t20-,25+,26-/m1/s1
InChIKeyANKMRGNSZGYTEK-RFLWCCGPSA-N
MW553.49 g/mol
LogP5.11
Rot. Bonds7

About (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide

(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide (PubChem CID 98399877) has the molecular formula C29H30Cl2N4O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide
PubChem CID98399877
Molecular FormulaC29H30Cl2N4O3
Molecular Weight553.49 g/mol
Exact Mass552.17
IUPAC Name(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cl)c2ccccc2)CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C29H30Cl2N4O3/c1-20-19-34(15-16-35(20)29(38)32-24-14-8-13-23(30)18-24)28(37)25(17-21-9-4-2-5-10-21)33-27(36)26(31)22-11-6-3-7-12-22/h2-14,18,20,25-26H,15-17,19H2,1H3,(H,32,38)(H,33,36)/t20-,25+,26-/m1/s1
InChIKeyANKMRGNSZGYTEK-RFLWCCGPSA-N
XLogP5.11
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 46115899
2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42707531
4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544
1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 42707478
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
N-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707474
4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98424401
4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707537
3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98424390
4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 4675891
N-(3-chlorophenyl)-3,5-dimethyl-4-(2-phenylethyl)piperazine-1-carboxamide
CID 110658318
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42707504

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide (CID 98399877) is (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cl)c2ccccc2)CCN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is ANKMRGNSZGYTEK-RFLWCCGPSA-N. The full InChI is InChI=1S/C29H30Cl2N4O3/c1-20-19-34(15-16-35(20)29(38)32-24-14-8-13-23(30)18-24)28(37)25(17-21-9-4-2-5-10-21)33-27(36)26(31)22-11-6-3-7-12-22/h2-14,18,20,25-26H,15-17,19H2,1H3,(H,32,38)(H,33,36)/t20-,25+,26-/m1/s1.
What are the key properties of (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide?
(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 553.49 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 98399877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).