N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide

C25H33Cl2N3O3 — CID 10300275

IUPACN-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC[C@@H](C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H33Cl2N3O3/c1-6-16(2)30(15-22(31)18-9-12-20(26)21(27)13-18)24(33)29-19-10-7-17(8-11-19)14-28-23(32)25(3,4)5/h7-13,16,22,31H,6,14-15H2,1-5H3,(H,28,32)(H,29,33)/t16-,22-/m1/s1
InChIKeyXWBGHVBQUXJIGX-OPAMFIHVSA-N
MW494.46 g/mol
LogP6.02
Rot. Bonds8

About N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 10300275) has the molecular formula C25H33Cl2N3O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID10300275
Molecular FormulaC25H33Cl2N3O3
Molecular Weight494.46 g/mol
Exact Mass493.19
IUPAC NameN-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC[C@@H](C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H33Cl2N3O3/c1-6-16(2)30(15-22(31)18-9-12-20(26)21(27)13-18)24(33)29-19-10-7-17(8-11-19)14-28-23(32)25(3,4)5/h7-13,16,22,31H,6,14-15H2,1-5H3,(H,28,32)(H,29,33)/t16-,22-/m1/s1
InChIKeyXWBGHVBQUXJIGX-OPAMFIHVSA-N
XLogP6.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-methylpyrrolidine-1-carboxamide
CID 9805672
3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide
CID 10116556
(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide
CID 10185682
N-(4-{3-[(S)-2-(3,4-Dichloro-phenyl)-2-hydroxy-ethyl]-3-isopropyl-ureido}-benzyl)-2,2-dimethyl-propionamide
CID 44324193
N-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenyl]-N'-phenylurea
CID 44392223
N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 10185082
3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea
CID 10210505
N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide
CID 10280284
N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]acetamide
CID 11810896
2-amino-N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-methylpropanamide
CID 44323965
N-[[4-[[cyclobutyl-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 44324077
6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
CID 44522799

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide (CID 10300275) is N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide is CC[C@@H](C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is XWBGHVBQUXJIGX-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H33Cl2N3O3/c1-6-16(2)30(15-22(31)18-9-12-20(26)21(27)13-18)24(33)29-19-10-7-17(8-11-19)14-28-23(32)25(3,4)5/h7-13,16,22,31H,6,14-15H2,1-5H3,(H,28,32)(H,29,33)/t16-,22-/m1/s1.
What are the key properties of N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 494.46 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(2R)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 10300275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).