N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C30H35ClN2O2S — CID 100741624

IUPACN-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C30H35ClN2O2S/c1-23(2)21-32-30(35)28(20-24-10-5-3-6-11-24)33(22-25-12-7-4-8-13-25)29(34)14-9-19-36-27-17-15-26(31)16-18-27/h3-8,10-13,15-18,23,28H,9,14,19-22H2,1-2H3,(H,32,35)/t28-/m1/s1
InChIKeyVSLMIEGTVBLBII-MUUNZHRXSA-N
MW523.14 g/mol
LogP6.62
Rot. Bonds13

About N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100741624) has the molecular formula C30H35ClN2O2S and a molecular weight of 523.14 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID100741624
Molecular FormulaC30H35ClN2O2S
Molecular Weight523.14 g/mol
Exact Mass522.21
IUPAC NameN-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C30H35ClN2O2S/c1-23(2)21-32-30(35)28(20-24-10-5-3-6-11-24)33(22-25-12-7-4-8-13-25)29(34)14-9-19-36-27-17-15-26(31)16-18-27/h3-8,10-13,15-18,23,28H,9,14,19-22H2,1-2H3,(H,32,35)/t28-/m1/s1
InChIKeyVSLMIEGTVBLBII-MUUNZHRXSA-N
XLogP6.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.14
LogP ≤ 56.62
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)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742368
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132630841
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172909
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]butanamide
CID 100651815
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(3-methylphenyl)methyl]butanamide
CID 133227713
4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 132620989
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133193159

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100741624) is N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is VSLMIEGTVBLBII-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35ClN2O2S/c1-23(2)21-32-30(35)28(20-24-10-5-3-6-11-24)33(22-25-12-7-4-8-13-25)29(34)14-9-19-36-27-17-15-26(31)16-18-27/h3-8,10-13,15-18,23,28H,9,14,19-22H2,1-2H3,(H,32,35)/t28-/m1/s1.
What are the key properties of N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 523.14 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100741624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).