(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H33FIN3O4S — CID 100565816

IUPAC(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C26H33FIN3O4S/c1-3-24(26(33)29-22-7-5-4-6-8-22)30(17-19-9-11-20(27)12-10-19)25(32)18-31(36(2,34)35)23-15-13-21(28)14-16-23/h9-16,22,24H,3-8,17-18H2,1-2H3,(H,29,33)/t24-/m1/s1
InChIKeyQCFWYAWKHYBFDM-XMMPIXPASA-N
MW629.54 g/mol
LogP4.45
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 100565816) has the molecular formula C26H33FIN3O4S and a molecular weight of 629.54 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID100565816
Molecular FormulaC26H33FIN3O4S
Molecular Weight629.54 g/mol
Exact Mass629.12
IUPAC Name(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C26H33FIN3O4S/c1-3-24(26(33)29-22-7-5-4-6-8-22)30(17-19-9-11-20(27)12-10-19)25(32)18-31(36(2,34)35)23-15-13-21(28)14-16-23/h9-16,22,24H,3-8,17-18H2,1-2H3,(H,29,33)/t24-/m1/s1
InChIKeyQCFWYAWKHYBFDM-XMMPIXPASA-N
XLogP4.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545126
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100559096
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100564892
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564611
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100564971
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132626221
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125084135
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558223
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132645033
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634929
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 100565816) is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is QCFWYAWKHYBFDM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33FIN3O4S/c1-3-24(26(33)29-22-7-5-4-6-8-22)30(17-19-9-11-20(27)12-10-19)25(32)18-31(36(2,34)35)23-15-13-21(28)14-16-23/h9-16,22,24H,3-8,17-18H2,1-2H3,(H,29,33)/t24-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 629.54 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100565816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).