(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H33ClN2O2S — CID 100745935

IUPAC(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C29H33ClN2O2S/c1-21(2)18-31-29(34)27(17-23-9-5-4-6-10-23)32(19-24-11-7-8-22(3)16-24)28(33)20-35-26-14-12-25(30)13-15-26/h4-16,21,27H,17-20H2,1-3H3,(H,31,34)/t27-/m1/s1
InChIKeyHZIVVBPJUMXOTR-HHHXNRCGSA-N
MW509.12 g/mol
LogP6.15
Rot. Bonds11

About (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100745935) has the molecular formula C29H33ClN2O2S and a molecular weight of 509.12 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100745935
Molecular FormulaC29H33ClN2O2S
Molecular Weight509.12 g/mol
Exact Mass508.20
IUPAC Name(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C29H33ClN2O2S/c1-21(2)18-31-29(34)27(17-23-9-5-4-6-10-23)32(19-24-11-7-8-22(3)16-24)28(33)20-35-26-14-12-25(30)13-15-26/h4-16,21,27H,17-20H2,1-3H3,(H,31,34)/t27-/m1/s1
InChIKeyHZIVVBPJUMXOTR-HHHXNRCGSA-N
XLogP6.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745912
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674314
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172898
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746014
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264008
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581204
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746078
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700642
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132669819
(2R)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172909

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100745935) is (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1.
What is the InChIKey of (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is HZIVVBPJUMXOTR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33ClN2O2S/c1-21(2)18-31-29(34)27(17-23-9-5-4-6-10-23)32(19-24-11-7-8-22(3)16-24)28(33)20-35-26-14-12-25(30)13-15-26/h4-16,21,27H,17-20H2,1-3H3,(H,31,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 509.12 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100745935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).