N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C33H43N3O4S — CID 132745029

IUPACN-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H43N3O4S/c1-7-26(5)34-33(38)27(6)35(22-21-28-11-9-8-10-12-28)32(37)23-36(30-17-15-29(16-18-30)24(2)3)41(39,40)31-19-13-25(4)14-20-31/h8-20,24,26-27H,7,21-23H2,1-6H3,(H,34,38)
InChIKeyIBODTEKMGJUSNB-UHFFFAOYSA-N
MW577.79 g/mol
LogP5.69
Rot. Bonds13

About N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132745029) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132745029
Molecular FormulaC33H43N3O4S
Molecular Weight577.79 g/mol
Exact Mass577.30
IUPAC NameN-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H43N3O4S/c1-7-26(5)34-33(38)27(6)35(22-21-28-11-9-8-10-12-28)32(37)23-36(30-17-15-29(16-18-30)24(2)3)41(39,40)31-19-13-25(4)14-20-31/h8-20,24,26-27H,7,21-23H2,1-6H3,(H,34,38)
InChIKeyIBODTEKMGJUSNB-UHFFFAOYSA-N
XLogP5.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132734956
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629414
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
CID 125100777
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132687883
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125088972
N-butan-2-yl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132741589
(2S)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068549
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132738242
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125089661
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132752940
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125070752
(2S)-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100510574

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132745029) is N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is IBODTEKMGJUSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-7-26(5)34-33(38)27(6)35(22-21-28-11-9-8-10-12-28)32(37)23-36(30-17-15-29(16-18-30)24(2)3)41(39,40)31-19-13-25(4)14-20-31/h8-20,24,26-27H,7,21-23H2,1-6H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 577.79 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132745029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).