(2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H35Cl2N3O4S — CID 125108336

IUPAC(2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C30H35Cl2N3O4S/c1-21-11-9-10-14-23(21)19-34(27(29(37)33-30(2,3)4)17-22-12-7-6-8-13-22)28(36)20-35(40(5,38)39)26-18-24(31)15-16-25(26)32/h6-16,18,27H,17,19-20H2,1-5H3,(H,33,37)/t27-/m1/s1
InChIKeyOWCPVQZJZSIMQL-HHHXNRCGSA-N
MW604.60 g/mol
LogP5.62
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125108336) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125108336
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C30H35Cl2N3O4S/c1-21-11-9-10-14-23(21)19-34(27(29(37)33-30(2,3)4)17-22-12-7-6-8-13-22)28(36)20-35(40(5,38)39)26-18-24(31)15-16-25(26)32/h6-16,18,27H,17,19-20H2,1-5H3,(H,33,37)/t27-/m1/s1
InChIKeyOWCPVQZJZSIMQL-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

N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146877
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147005
(2R)-N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125094135
N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263067
N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147585
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193661
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147943
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125100151
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193327
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148002
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147941
(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125094484

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125108336) is (2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is OWCPVQZJZSIMQL-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-21-11-9-10-14-23(21)19-34(27(29(37)33-30(2,3)4)17-22-12-7-6-8-13-22)28(36)20-35(40(5,38)39)26-18-24(31)15-16-25(26)32/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-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]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-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125108336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).