(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C34H43N3O4S — CID 100517949

IUPAC(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H43N3O4S/c1-4-29-15-11-12-18-32(29)37(42(40,41)31-21-19-26(2)20-22-31)25-33(38)36(24-23-28-13-7-5-8-14-28)27(3)34(39)35-30-16-9-6-10-17-30/h5,7-8,11-15,18-22,27,30H,4,6,9-10,16-17,23-25H2,1-3H3,(H,35,39)/t27-/m0/s1
InChIKeyFTYBANYMIVJABZ-MHZLTWQESA-N
MW589.80 g/mol
LogP5.66
Rot. Bonds12

About (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100517949) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100517949
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H43N3O4S/c1-4-29-15-11-12-18-32(29)37(42(40,41)31-21-19-26(2)20-22-31)25-33(38)36(24-23-28-13-7-5-8-14-28)27(3)34(39)35-30-16-9-6-10-17-30/h5,7-8,11-15,18-22,27,30H,4,6,9-10,16-17,23-25H2,1-3H3,(H,35,39)/t27-/m0/s1
InChIKeyFTYBANYMIVJABZ-MHZLTWQESA-N
XLogP5.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132633611
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519262
(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100520788
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050392
2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132687768
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 125058985
N-ethyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132685458
N-butan-2-yl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132741589
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 125059574
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132634795
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132629494
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132637295

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 100517949) is (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is FTYBANYMIVJABZ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-4-29-15-11-12-18-32(29)37(42(40,41)31-21-19-26(2)20-22-31)25-33(38)36(24-23-28-13-7-5-8-14-28)27(3)34(39)35-30-16-9-6-10-17-30/h5,7-8,11-15,18-22,27,30H,4,6,9-10,16-17,23-25H2,1-3H3,(H,35,39)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 589.80 g/mol, XLogP of 5.66, 12 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-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100517949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).