N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C30H34Cl3N3O4S — CID 133227938

IUPACN-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C30H34Cl3N3O4S/c1-5-21(3)34-30(38)28(15-22-9-7-6-8-10-22)35(18-23-13-11-20(2)12-14-23)29(37)19-36(41(4,39)40)27-17-25(32)24(31)16-26(27)33/h6-14,16-17,21,28H,5,15,18-19H2,1-4H3,(H,34,38)
InChIKeyGYSQJMIFQJXCKF-UHFFFAOYSA-N
MW639.05 g/mol
LogP6.28
Rot. Bonds12

About N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133227938) has the molecular formula C30H34Cl3N3O4S and a molecular weight of 639.05 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133227938
Molecular FormulaC30H34Cl3N3O4S
Molecular Weight639.05 g/mol
Exact Mass637.13
IUPAC NameN-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C30H34Cl3N3O4S/c1-5-21(3)34-30(38)28(15-22-9-7-6-8-10-22)35(18-23-13-11-20(2)12-14-23)29(37)19-36(41(4,39)40)27-17-25(32)24(31)16-26(27)33/h6-14,16-17,21,28H,5,15,18-19H2,1-4H3,(H,34,38)
InChIKeyGYSQJMIFQJXCKF-UHFFFAOYSA-N
XLogP6.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.05
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125107971
(2R)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647178
(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091087
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227879
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110564
N-butan-2-yl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227877
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233599
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233667
2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226908
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226881
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259759
(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100845

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133227938) is N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is GYSQJMIFQJXCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N3O4S/c1-5-21(3)34-30(38)28(15-22-9-7-6-8-10-22)35(18-23-13-11-20(2)12-14-23)29(37)19-36(41(4,39)40)27-17-25(32)24(31)16-26(27)33/h6-14,16-17,21,28H,5,15,18-19H2,1-4H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 639.05 g/mol, XLogP of 6.28, 12 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-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).