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

C27H27Cl3N2O2 — CID 100539911

IUPAC(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C27H27Cl3N2O2/c1-18(2)31-27(34)25(15-19-8-4-3-5-9-19)32(17-20-12-13-23(29)24(30)14-20)26(33)16-21-10-6-7-11-22(21)28/h3-14,18,25H,15-17H2,1-2H3,(H,31,34)/t25-/m1/s1
InChIKeyAKSSSLKYNOKIDR-RUZDIDTESA-N
MW517.88 g/mol
LogP6.35
Rot. Bonds9

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

(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100539911) has the molecular formula C27H27Cl3N2O2 and a molecular weight of 517.88 g/mol. Its IUPAC name is (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100539911
Molecular FormulaC27H27Cl3N2O2
Molecular Weight517.88 g/mol
Exact Mass516.11
IUPAC Name(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C27H27Cl3N2O2/c1-18(2)31-27(34)25(15-19-8-4-3-5-9-19)32(17-20-12-13-23(29)24(30)14-20)26(33)16-21-10-6-7-11-22(21)28/h3-14,18,25H,15-17H2,1-2H3,(H,31,34)/t25-/m1/s1
InChIKeyAKSSSLKYNOKIDR-RUZDIDTESA-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

(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540001
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150941
2-[[2-(2-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256547
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150736
2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151054
2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262328
2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257938
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545598
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100550845
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100534320
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512178
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100500979

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100539911) is (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1Cl.
What is the InChIKey of (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is AKSSSLKYNOKIDR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27Cl3N2O2/c1-18(2)31-27(34)25(15-19-8-4-3-5-9-19)32(17-20-12-13-23(29)24(30)14-20)26(33)16-21-10-6-7-11-22(21)28/h3-14,18,25H,15-17H2,1-2H3,(H,31,34)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]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 (2R)-2-[[2-(2-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100539911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).