(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H34ClFN2O2S — CID 100591997

IUPAC(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C30H34ClFN2O2S/c1-3-4-16-33-30(36)28(18-23-11-6-5-7-12-23)34(19-24-13-8-10-22(2)17-24)29(35)21-37-20-25-26(31)14-9-15-27(25)32/h5-15,17,28H,3-4,16,18-21H2,1-2H3,(H,33,36)/t28-/m1/s1
InChIKeyBGQAWKAAUDYTDJ-MUUNZHRXSA-N
MW541.13 g/mol
LogP6.58
Rot. Bonds13

About (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100591997) has the molecular formula C30H34ClFN2O2S and a molecular weight of 541.13 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100591997
Molecular FormulaC30H34ClFN2O2S
Molecular Weight541.13 g/mol
Exact Mass540.20
IUPAC Name(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C30H34ClFN2O2S/c1-3-4-16-33-30(36)28(18-23-11-6-5-7-12-23)34(19-24-13-8-10-22(2)17-24)29(35)21-37-20-25-26(31)14-9-15-27(25)32/h5-15,17,28H,3-4,16,18-21H2,1-2H3,(H,33,36)/t28-/m1/s1
InChIKeyBGQAWKAAUDYTDJ-MUUNZHRXSA-N
XLogP6.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.13
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689498
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642901
(2S)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100653355
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100653343
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100705797
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153084
(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100599010
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100689402
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384
(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746084
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585046

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100591997) is (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BGQAWKAAUDYTDJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34ClFN2O2S/c1-3-4-16-33-30(36)28(18-23-11-6-5-7-12-23)34(19-24-13-8-10-22(2)17-24)29(35)21-37-20-25-26(31)14-9-15-27(25)32/h5-15,17,28H,3-4,16,18-21H2,1-2H3,(H,33,36)/t28-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 541.13 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100591997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).