(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H38FN3O5S — CID 100618190

IUPAC(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C33H38FN3O5S/c1-24(38)27-12-9-15-30(21-27)37(43(2,41)42)23-32(39)36(22-26-16-18-28(34)19-17-26)31(20-25-10-5-3-6-11-25)33(40)35-29-13-7-4-8-14-29/h3,5-6,9-12,15-19,21,29,31H,4,7-8,13-14,20,22-23H2,1-2H3,(H,35,40)/t31-/m0/s1
InChIKeyNNTDCPBEJWRYMT-HKBQPEDESA-N
MW607.75 g/mol
LogP4.88
Rot. Bonds12

About (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100618190) has the molecular formula C33H38FN3O5S and a molecular weight of 607.75 g/mol. Its IUPAC name is (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100618190
Molecular FormulaC33H38FN3O5S
Molecular Weight607.75 g/mol
Exact Mass607.25
IUPAC Name(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C33H38FN3O5S/c1-24(38)27-12-9-15-30(21-27)37(43(2,41)42)23-32(39)36(22-26-16-18-28(34)19-17-26)31(20-25-10-5-3-6-11-25)33(40)35-29-13-7-4-8-14-29/h3,5-6,9-12,15-19,21,29,31H,4,7-8,13-14,20,22-23H2,1-2H3,(H,35,40)/t31-/m0/s1
InChIKeyNNTDCPBEJWRYMT-HKBQPEDESA-N
XLogP4.88
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177744
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084081
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252565
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100609210
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125049039
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087266
(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125083927
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
CID 125056368
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125084135
(2S)-N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100618624
(2R)-2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072095
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100618190) is (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is NNTDCPBEJWRYMT-HKBQPEDESA-N. The full InChI is InChI=1S/C33H38FN3O5S/c1-24(38)27-12-9-15-30(21-27)37(43(2,41)42)23-32(39)36(22-26-16-18-28(34)19-17-26)31(20-25-10-5-3-6-11-25)33(40)35-29-13-7-4-8-14-29/h3,5-6,9-12,15-19,21,29,31H,4,7-8,13-14,20,22-23H2,1-2H3,(H,35,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 607.75 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100618190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).