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

C30H37N3O6S — CID 132742681

IUPACN-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C30H37N3O6S/c1-22(29(35)31-30(2,3)4)32(20-23-12-14-25(38-5)15-13-23)28(34)21-33(24-10-8-7-9-11-24)40(36,37)27-18-16-26(39-6)17-19-27/h7-19,22H,20-21H2,1-6H3,(H,31,35)
InChIKeyFKBZFXQXMFEIIU-UHFFFAOYSA-N
MW567.71 g/mol
LogP4.23
Rot. Bonds11

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

N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132742681) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132742681
Molecular FormulaC30H37N3O6S
Molecular Weight567.71 g/mol
Exact Mass567.24
IUPAC NameN-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C30H37N3O6S/c1-22(29(35)31-30(2,3)4)32(20-23-12-14-25(38-5)15-13-23)28(34)21-33(24-10-8-7-9-11-24)40(36,37)27-18-16-26(39-6)17-19-27/h7-19,22H,20-21H2,1-6H3,(H,31,35)
InChIKeyFKBZFXQXMFEIIU-UHFFFAOYSA-N
XLogP4.23
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146248
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061467
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751770
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054244
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743987
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056226
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132736963
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132747466
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146259
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132750075
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132732556

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132742681) is N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is FKBZFXQXMFEIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-22(29(35)31-30(2,3)4)32(20-23-12-14-25(38-5)15-13-23)28(34)21-33(24-10-8-7-9-11-24)40(36,37)27-18-16-26(39-6)17-19-27/h7-19,22H,20-21H2,1-6H3,(H,31,35).
What are the key properties of N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 567.71 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132742681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).