(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide

C27H35N3O4S — CID 100529084

IUPAC(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H35N3O4S/c1-3-25(27(32)28-23-11-5-4-6-12-23)29(17-22-10-8-7-9-20(22)2)26(31)19-35-18-21-13-15-24(16-14-21)30(33)34/h7-10,13-16,23,25H,3-6,11-12,17-19H2,1-2H3,(H,28,32)/t25-/m0/s1
InChIKeyIMOCXMOAOPGTBM-VWLOTQADSA-N
MW497.66 g/mol
LogP5.39
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100529084) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID100529084
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H35N3O4S/c1-3-25(27(32)28-23-11-5-4-6-12-23)29(17-22-10-8-7-9-20(22)2)26(31)19-35-18-21-13-15-24(16-14-21)30(33)34/h7-10,13-16,23,25H,3-6,11-12,17-19H2,1-2H3,(H,28,32)/t25-/m0/s1
InChIKeyIMOCXMOAOPGTBM-VWLOTQADSA-N
XLogP5.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617272
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 132621846
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617273
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654854
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654842
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100576234
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100535102
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100588644
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100554449
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133264356
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100524553
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534017

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100529084) is (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is IMOCXMOAOPGTBM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-3-25(27(32)28-23-11-5-4-6-12-23)29(17-22-10-8-7-9-20(22)2)26(31)19-35-18-21-13-15-24(16-14-21)30(33)34/h7-10,13-16,23,25H,3-6,11-12,17-19H2,1-2H3,(H,28,32)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 497.66 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100529084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).