(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C31H39N3O5S — CID 125051546

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H39N3O5S/c1-6-29(31(36)32-23(3)4)33(21-25-13-11-12-24(5)20-25)30(35)22-34(26-16-18-27(19-17-26)39-7-2)40(37,38)28-14-9-8-10-15-28/h8-20,23,29H,6-7,21-22H2,1-5H3,(H,32,36)/t29-/m1/s1
InChIKeyRPNZMZQMTDUNLF-GDLZYMKVSA-N
MW565.74 g/mol
LogP4.92
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125051546) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID125051546
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H39N3O5S/c1-6-29(31(36)32-23(3)4)33(21-25-13-11-12-24(5)20-25)30(35)22-34(26-16-18-27(19-17-26)39-7-2)40(37,38)28-14-9-8-10-15-28/h8-20,23,29H,6-7,21-22H2,1-5H3,(H,32,36)/t29-/m1/s1
InChIKeyRPNZMZQMTDUNLF-GDLZYMKVSA-N
XLogP4.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688114
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125068077
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132690552
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061822
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125068163
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132690626
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685905
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045353
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753950
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125089537
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125046774
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125054533

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 125051546) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is RPNZMZQMTDUNLF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-6-29(31(36)32-23(3)4)33(21-25-13-11-12-24(5)20-25)30(35)22-34(26-16-18-27(19-17-26)39-7-2)40(37,38)28-14-9-8-10-15-28/h8-20,23,29H,6-7,21-22H2,1-5H3,(H,32,36)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 565.74 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125051546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).