(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C36H41N3O6S — CID 125080425

IUPAC(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C36H41N3O6S/c1-26(2)23-37-36(41)28(4)38(24-29-10-9-13-33(22-29)44-5)35(40)25-39(46(42,43)34-20-14-27(3)15-21-34)30-16-18-32(19-17-30)45-31-11-7-6-8-12-31/h6-22,26,28H,23-25H2,1-5H3,(H,37,41)/t28-/m1/s1
InChIKeyUISZZUXPPWSZDU-MUUNZHRXSA-N
MW643.81 g/mol
LogP6.18
Rot. Bonds14

About (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125080425) has the molecular formula C36H41N3O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125080425
Molecular FormulaC36H41N3O6S
Molecular Weight643.81 g/mol
Exact Mass643.27
IUPAC Name(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C36H41N3O6S/c1-26(2)23-37-36(41)28(4)38(24-29-10-9-13-33(22-29)44-5)35(40)25-39(46(42,43)34-20-14-27(3)15-21-34)30-16-18-32(19-17-30)45-31-11-7-6-8-12-31/h6-22,26,28H,23-25H2,1-5H3,(H,37,41)/t28-/m1/s1
InChIKeyUISZZUXPPWSZDU-MUUNZHRXSA-N
XLogP6.18
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132756847
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132745917
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069844
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100501311
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 132756857
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069902
(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125071166
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132738808
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067745
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 100607028
(2R)-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074730
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045496

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 125080425) is (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1cccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)c1.
What is the InChIKey of (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is UISZZUXPPWSZDU-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H41N3O6S/c1-26(2)23-37-36(41)28(4)38(24-29-10-9-13-33(22-29)44-5)35(40)25-39(46(42,43)34-20-14-27(3)15-21-34)30-16-18-32(19-17-30)45-31-11-7-6-8-12-31/h6-22,26,28H,23-25H2,1-5H3,(H,37,41)/t28-/m1/s1.
What are the key properties of (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 643.81 g/mol, XLogP of 6.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125080425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).