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

C30H35Cl2N3O4S — CID 125091475

IUPAC(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H35Cl2N3O4S/c1-21-10-9-13-25(16-21)35(40(5,38)39)20-28(36)34(19-23-14-15-24(31)18-26(23)32)27(29(37)33-30(2,3)4)17-22-11-7-6-8-12-22/h6-16,18,27H,17,19-20H2,1-5H3,(H,33,37)/t27-/m1/s1
InChIKeyJBMXISREYIXJDB-HHHXNRCGSA-N
MW604.60 g/mol
LogP5.62
Rot. Bonds10

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

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125091475) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125091475
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H35Cl2N3O4S/c1-21-10-9-13-25(16-21)35(40(5,38)39)20-28(36)34(19-23-14-15-24(31)18-26(23)32)27(29(37)33-30(2,3)4)17-22-11-7-6-8-12-22/h6-16,18,27H,17,19-20H2,1-5H3,(H,33,37)/t27-/m1/s1
InChIKeyJBMXISREYIXJDB-HHHXNRCGSA-N
XLogP5.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100977
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086938
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193327
N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147196
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193304
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125094682
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529901
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147855
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193307
N-tert-butyl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147273
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125098584
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193458

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125091475) is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is JBMXISREYIXJDB-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-21-10-9-13-25(16-21)35(40(5,38)39)20-28(36)34(19-23-14-15-24(31)18-26(23)32)27(29(37)33-30(2,3)4)17-22-11-7-6-8-12-22/h6-16,18,27H,17,19-20H2,1-5H3,(H,33,37)/t27-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 604.60 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125091475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).