(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C31H39N3O7S — CID 125050908

IUPAC(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2OC)cc1
InChIInChI=1S/C31H39N3O7S/c1-22(30(36)32-31(2,3)4)33(20-23-11-10-12-25(19-23)40-6)29(35)21-34(27-13-8-9-14-28(27)41-7)42(37,38)26-17-15-24(39-5)16-18-26/h8-19,22H,20-21H2,1-7H3,(H,32,36)/t22-/m1/s1
InChIKeyDMDBCKCTPYXPTM-JOCHJYFZSA-N
MW597.73 g/mol
LogP4.24
Rot. Bonds12

About (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125050908) has the molecular formula C31H39N3O7S and a molecular weight of 597.73 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID125050908
Molecular FormulaC31H39N3O7S
Molecular Weight597.73 g/mol
Exact Mass597.25
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2OC)cc1
InChIInChI=1S/C31H39N3O7S/c1-22(30(36)32-31(2,3)4)33(20-23-11-10-12-25(19-23)40-6)29(35)21-34(27-13-8-9-14-28(27)41-7)42(37,38)26-17-15-24(39-5)16-18-26/h8-19,22H,20-21H2,1-7H3,(H,32,36)/t22-/m1/s1
InChIKeyDMDBCKCTPYXPTM-JOCHJYFZSA-N
XLogP4.24
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.73
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746048
(2S)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713389
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125058229
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738905
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125060160
(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125061221
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125057772
N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132746047
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132683853
(2R)-N-tert-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125054182
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132745642
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125106377

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 125050908) is (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2OC)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is DMDBCKCTPYXPTM-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H39N3O7S/c1-22(30(36)32-31(2,3)4)33(20-23-11-10-12-25(19-23)40-6)29(35)21-34(27-13-8-9-14-28(27)41-7)42(37,38)26-17-15-24(39-5)16-18-26/h8-19,22H,20-21H2,1-7H3,(H,32,36)/t22-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 597.73 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125050908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).