(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H35N3O6S — CID 125048372

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O6S/c1-21(2)30-29(34)22(3)31(19-23-10-9-11-26(18-23)38-5)28(33)20-32(24-14-16-25(37-4)17-15-24)39(35,36)27-12-7-6-8-13-27/h6-18,21-22H,19-20H2,1-5H3,(H,30,34)/t22-/m1/s1
InChIKeyMCJOTAMSXZGBGF-JOCHJYFZSA-N
MW553.68 g/mol
LogP3.84
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125048372) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125048372
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O6S/c1-21(2)30-29(34)22(3)31(19-23-10-9-11-26(18-23)38-5)28(33)20-32(24-14-16-25(37-4)17-15-24)39(35,36)27-12-7-6-8-13-27/h6-18,21-22H,19-20H2,1-5H3,(H,30,34)/t22-/m1/s1
InChIKeyMCJOTAMSXZGBGF-JOCHJYFZSA-N
XLogP3.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045496
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100711834
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 125050524
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713202
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047464
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 125047162
(2S)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713703
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100699230
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069844
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125071614
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132686133
(2S)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713389

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125048372) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is MCJOTAMSXZGBGF-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-21(2)30-29(34)22(3)31(19-23-10-9-11-26(18-23)38-5)28(33)20-32(24-14-16-25(37-4)17-15-24)39(35,36)27-12-7-6-8-13-27/h6-18,21-22H,19-20H2,1-5H3,(H,30,34)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 553.68 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125048372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).