(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H37Cl2N3O5S — CID 125052033

IUPAC(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-7-41-28-14-9-8-13-27(28)36(42(39,40)23-17-15-21(2)16-18-23)20-29(37)35(22(3)30(38)34-31(4,5)6)19-24-25(32)11-10-12-26(24)33/h8-18,22H,7,19-20H2,1-6H3,(H,34,38)/t22-/m1/s1
InChIKeyFMHPLXUANXMJFP-JOCHJYFZSA-N
MW634.63 g/mol
LogP6.23
Rot. Bonds11

About (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125052033) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125052033
Molecular FormulaC31H37Cl2N3O5S
Molecular Weight634.63 g/mol
Exact Mass633.18
IUPAC Name(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-7-41-28-14-9-8-13-27(28)36(42(39,40)23-17-15-21(2)16-18-23)20-29(37)35(22(3)30(38)34-31(4,5)6)19-24-25(32)11-10-12-26(24)33/h8-18,22H,7,19-20H2,1-6H3,(H,34,38)/t22-/m1/s1
InChIKeyFMHPLXUANXMJFP-JOCHJYFZSA-N
XLogP6.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051548
N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132758186
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153764
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751474
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125060160
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104051
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754812
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125061243
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132750398
(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125077725
N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754801
N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132748438

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125052033) is (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is FMHPLXUANXMJFP-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-7-41-28-14-9-8-13-27(28)36(42(39,40)23-17-15-21(2)16-18-23)20-29(37)35(22(3)30(38)34-31(4,5)6)19-24-25(32)11-10-12-26(24)33/h8-18,22H,7,19-20H2,1-6H3,(H,34,38)/t22-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 634.63 g/mol, XLogP of 6.23, 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-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125052033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).