(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C32H38FN3O4S — CID 100578544

IUPAC(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C32H38FN3O4S/c1-24-12-9-10-15-26(24)22-35(31(37)23-36(41(2,39)40)29-19-11-16-27(33)21-29)30(20-25-13-5-3-6-14-25)32(38)34-28-17-7-4-8-18-28/h3,5-6,9-16,19,21,28,30H,4,7-8,17-18,20,22-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyHJZQBYSRTDPZGC-PMERELPUSA-N
MW579.74 g/mol
LogP4.99
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100578544) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100578544
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C32H38FN3O4S/c1-24-12-9-10-15-26(24)22-35(31(37)23-36(41(2,39)40)29-19-11-16-27(33)21-29)30(20-25-13-5-3-6-14-25)32(38)34-28-17-7-4-8-18-28/h3,5-6,9-16,19,21,28,30H,4,7-8,17-18,20,22-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyHJZQBYSRTDPZGC-PMERELPUSA-N
XLogP4.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080076
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133176013
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100577907
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125102351
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125081684
(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125087279
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125088962
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176079
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088183
(2R)-N-tert-butyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125108725
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125070275
N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176052

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100578544) is (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is HJZQBYSRTDPZGC-PMERELPUSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-24-12-9-10-15-26(24)22-35(31(37)23-36(41(2,39)40)29-19-11-16-27(33)21-29)30(20-25-13-5-3-6-14-25)32(38)34-28-17-7-4-8-18-28/h3,5-6,9-16,19,21,28,30H,4,7-8,17-18,20,22-23H2,1-2H3,(H,34,38)/t30-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 579.74 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100578544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).