(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H31Cl3N2O2S — CID 100528709

IUPAC(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C30H31Cl3N2O2S/c31-24-10-6-9-22(15-24)19-38-20-29(36)35(18-23-13-14-25(32)17-27(23)33)28(16-21-7-2-1-3-8-21)30(37)34-26-11-4-5-12-26/h1-3,6-10,13-15,17,26,28H,4-5,11-12,16,18-20H2,(H,34,37)/t28-/m1/s1
InChIKeyCMQSBOHHPCGQBV-MUUNZHRXSA-N
MW590.02 g/mol
LogP7.58
Rot. Bonds11

About (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100528709) has the molecular formula C30H31Cl3N2O2S and a molecular weight of 590.02 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100528709
Molecular FormulaC30H31Cl3N2O2S
Molecular Weight590.02 g/mol
Exact Mass588.12
IUPAC Name(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C30H31Cl3N2O2S/c31-24-10-6-9-22(15-24)19-38-20-29(36)35(18-23-13-14-25(32)17-27(23)33)28(16-21-7-2-1-3-8-21)30(37)34-26-11-4-5-12-26/h1-3,6-10,13-15,17,26,28H,4-5,11-12,16,18-20H2,(H,34,37)/t28-/m1/s1
InChIKeyCMQSBOHHPCGQBV-MUUNZHRXSA-N
XLogP7.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.02
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253478
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648728
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100642170
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509148
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251184
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133250927
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251224
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248188
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250941
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133253474
(2S)-2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595313

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100528709) is (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is CMQSBOHHPCGQBV-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31Cl3N2O2S/c31-24-10-6-9-22(15-24)19-38-20-29(36)35(18-23-13-14-25(32)17-27(23)33)28(16-21-7-2-1-3-8-21)30(37)34-26-11-4-5-12-26/h1-3,6-10,13-15,17,26,28H,4-5,11-12,16,18-20H2,(H,34,37)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 590.02 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100528709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).