(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C27H27Cl3N2O2 — CID 100500979

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl3N2O2/c1-18(2)31-27(34)25(14-19-7-4-3-5-8-19)32(17-20-9-6-10-22(28)13-20)26(33)15-21-11-12-23(29)16-24(21)30/h3-13,16,18,25H,14-15,17H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyPOLSARIRTNAMOC-VWLOTQADSA-N
MW517.88 g/mol
LogP6.35
Rot. Bonds9

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100500979) has the molecular formula C27H27Cl3N2O2 and a molecular weight of 517.88 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100500979
Molecular FormulaC27H27Cl3N2O2
Molecular Weight517.88 g/mol
Exact Mass516.11
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl3N2O2/c1-18(2)31-27(34)25(14-19-7-4-3-5-8-19)32(17-20-9-6-10-22(28)13-20)26(33)15-21-11-12-23(29)16-24(21)30/h3-13,16,18,25H,14-15,17H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyPOLSARIRTNAMOC-VWLOTQADSA-N
XLogP6.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.88
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256547
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523148
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100534320
2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192674
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100534433
2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133245042
2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151054
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501094
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100533331
2-[(2,4-dichlorophenyl)methyl-propanoylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150710
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100532599
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133233821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100500979) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is POLSARIRTNAMOC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27Cl3N2O2/c1-18(2)31-27(34)25(14-19-7-4-3-5-8-19)32(17-20-9-6-10-22(28)13-20)26(33)15-21-11-12-23(29)16-24(21)30/h3-13,16,18,25H,14-15,17H2,1-2H3,(H,31,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 517.88 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100500979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).