(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C24H29BrCl2N2O2S — CID 100726855

IUPAC(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C24H29BrCl2N2O2S/c1-4-16(3)28-24(31)22(5-2)29(13-18-8-11-20(26)21(27)12-18)23(30)15-32-14-17-6-9-19(25)10-7-17/h6-12,16,22H,4-5,13-15H2,1-3H3,(H,28,31)/t16-,22-/m0/s1
InChIKeyJWLPPMNVRBIQTO-AOMKIAJQSA-N
MW560.39 g/mol
LogP6.71
Rot. Bonds11

About (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100726855) has the molecular formula C24H29BrCl2N2O2S and a molecular weight of 560.39 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100726855
Molecular FormulaC24H29BrCl2N2O2S
Molecular Weight560.39 g/mol
Exact Mass558.05
IUPAC Name(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C24H29BrCl2N2O2S/c1-4-16(3)28-24(31)22(5-2)29(13-18-8-11-20(26)21(27)12-18)23(30)15-32-14-17-6-9-19(25)10-7-17/h6-12,16,22H,4-5,13-15H2,1-3H3,(H,28,31)/t16-,22-/m0/s1
InChIKeyJWLPPMNVRBIQTO-AOMKIAJQSA-N
XLogP6.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.39
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132738531
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132732783
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100667944
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132725429
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100734302
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100590336
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100732124
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133259639
(2S)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100584320
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100655333
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676936
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100726855) is (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is JWLPPMNVRBIQTO-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H29BrCl2N2O2S/c1-4-16(3)28-24(31)22(5-2)29(13-18-8-11-20(26)21(27)12-18)23(30)15-32-14-17-6-9-19(25)10-7-17/h6-12,16,22H,4-5,13-15H2,1-3H3,(H,28,31)/t16-,22-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 560.39 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100726855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).