(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C30H34Cl3N3O5S — CID 125106029

IUPAC(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C30H34Cl3N3O5S/c1-30(2,3)34-29(38)26(16-20-9-7-6-8-10-20)35(18-21-11-13-23(31)24(32)15-21)28(37)19-36(42(5,39)40)22-12-14-27(41-4)25(33)17-22/h6-15,17,26H,16,18-19H2,1-5H3,(H,34,38)/t26-/m1/s1
InChIKeyZYAYNUVMDKTLGR-AREMUKBSSA-N
MW655.04 g/mol
LogP5.98
Rot. Bonds11

About (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125106029) has the molecular formula C30H34Cl3N3O5S and a molecular weight of 655.04 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125106029
Molecular FormulaC30H34Cl3N3O5S
Molecular Weight655.04 g/mol
Exact Mass653.13
IUPAC Name(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C30H34Cl3N3O5S/c1-30(2,3)34-29(38)26(16-20-9-7-6-8-10-20)35(18-21-11-13-23(31)24(32)15-21)28(37)19-36(42(5,39)40)22-12-14-27(41-4)25(33)17-22/h6-15,17,26H,16,18-19H2,1-5H3,(H,34,38)/t26-/m1/s1
InChIKeyZYAYNUVMDKTLGR-AREMUKBSSA-N
XLogP5.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.04
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198031
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125099807
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125111696
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125091722
2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196798
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193619
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125087253
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133263293
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692039
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125095924
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100703688
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193668

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 125106029) is (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is ZYAYNUVMDKTLGR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34Cl3N3O5S/c1-30(2,3)34-29(38)26(16-20-9-7-6-8-10-20)35(18-21-11-13-23(31)24(32)15-21)28(37)19-36(42(5,39)40)22-12-14-27(41-4)25(33)17-22/h6-15,17,26H,16,18-19H2,1-5H3,(H,34,38)/t26-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 655.04 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125106029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).