(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

C27H36FN3O5S — CID 100564925

IUPAC(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C27H36FN3O5S/c1-4-25(27(33)29-22-9-6-5-7-10-22)30(18-20-13-15-21(28)16-14-20)26(32)19-31(37(3,34)35)23-11-8-12-24(17-23)36-2/h8,11-17,22,25H,4-7,9-10,18-19H2,1-3H3,(H,29,33)/t25-/m1/s1
InChIKeyPHVHVWCLGZKREI-RUZDIDTESA-N
MW533.67 g/mol
LogP3.86
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 100564925) has the molecular formula C27H36FN3O5S and a molecular weight of 533.67 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID100564925
Molecular FormulaC27H36FN3O5S
Molecular Weight533.67 g/mol
Exact Mass533.24
IUPAC Name(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C27H36FN3O5S/c1-4-25(27(33)29-22-9-6-5-7-10-22)30(18-20-13-15-21(28)16-14-20)26(32)19-31(37(3,34)35)23-11-8-12-24(17-23)36-2/h8,11-17,22,25H,4-7,9-10,18-19H2,1-3H3,(H,29,33)/t25-/m1/s1
InChIKeyPHVHVWCLGZKREI-RUZDIDTESA-N
XLogP3.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide with MolForge

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Related Compounds

N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132624158
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590487
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132622010
N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132623890
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132626475
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132944611
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564611
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100596422
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 100565051
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132628136
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100590234
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590312

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 100564925) is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is PHVHVWCLGZKREI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36FN3O5S/c1-4-25(27(33)29-22-9-6-5-7-10-22)30(18-20-13-15-21(28)16-14-20)26(32)19-31(37(3,34)35)23-11-8-12-24(17-23)36-2/h8,11-17,22,25H,4-7,9-10,18-19H2,1-3H3,(H,29,33)/t25-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 533.67 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100564925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).