(2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide

C28H30Cl2N2O2 — CID 100540603

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C28H30Cl2N2O2/c1-20(2)31-28(34)26(18-22-12-7-4-8-13-22)32(19-23-24(29)14-9-15-25(23)30)27(33)17-16-21-10-5-3-6-11-21/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyVLNZQGUGPPKPNA-SANMLTNESA-N
MW497.47 g/mol
LogP6.09
Rot. Bonds10

About (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100540603) has the molecular formula C28H30Cl2N2O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100540603
Molecular FormulaC28H30Cl2N2O2
Molecular Weight497.47 g/mol
Exact Mass496.17
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C28H30Cl2N2O2/c1-20(2)31-28(34)26(18-22-12-7-4-8-13-22)32(19-23-24(29)14-9-15-25(23)30)27(33)17-16-21-10-5-3-6-11-21/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyVLNZQGUGPPKPNA-SANMLTNESA-N
XLogP6.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154001
2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154169
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545598
N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100543703
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154168
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545808
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545904
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545882
2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174324
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541749
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544619
2-[(4-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133265472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100540603) is (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is VLNZQGUGPPKPNA-SANMLTNESA-N. The full InChI is InChI=1S/C28H30Cl2N2O2/c1-20(2)31-28(34)26(18-22-12-7-4-8-13-22)32(19-23-24(29)14-9-15-25(23)30)27(33)17-16-21-10-5-3-6-11-21/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 497.47 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100540603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).