N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide

C30H34BrClN2O2S — CID 133193159

IUPACN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C30H34BrClN2O2S/c1-30(2,3)33-29(36)27(20-22-8-5-4-6-9-22)34(21-23-11-13-24(31)14-12-23)28(35)10-7-19-37-26-17-15-25(32)16-18-26/h4-6,8-9,11-18,27H,7,10,19-21H2,1-3H3,(H,33,36)
InChIKeyNHGVAULFUPYFEX-UHFFFAOYSA-N
MW602.04 g/mol
LogP7.53
Rot. Bonds11

About N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide

N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide (PubChem CID 133193159) has the molecular formula C30H34BrClN2O2S and a molecular weight of 602.04 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
PubChem CID133193159
Molecular FormulaC30H34BrClN2O2S
Molecular Weight602.04 g/mol
Exact Mass600.12
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C30H34BrClN2O2S/c1-30(2,3)33-29(36)27(20-22-8-5-4-6-9-22)34(21-23-11-13-24(31)14-12-23)28(35)10-7-19-37-26-17-15-25(32)16-18-26/h4-6,8-9,11-18,27H,7,10,19-21H2,1-3H3,(H,33,36)
InChIKeyNHGVAULFUPYFEX-UHFFFAOYSA-N
XLogP7.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.04
LogP ≤ 57.53
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

N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132630841
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133193485
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100527861
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643
(2S)-2-[(4-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523701
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741624
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133262887
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133146083
(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
(2R)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616909
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide (CID 133193159) is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The InChIKey is NHGVAULFUPYFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrClN2O2S/c1-30(2,3)33-29(36)27(20-22-8-5-4-6-9-22)34(21-23-11-13-24(31)14-12-23)28(35)10-7-19-37-26-17-15-25(32)16-18-26/h4-6,8-9,11-18,27H,7,10,19-21H2,1-3H3,(H,33,36).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide has a molecular weight of 602.04 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide is sourced from PubChem (CID 133193159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).