(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H37N3O4S — CID 125051187

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H37N3O4S/c1-21(2)31-30(35)25(6)32(19-26-15-12-22(3)13-16-26)29(34)20-33(27-17-14-23(4)24(5)18-27)38(36,37)28-10-8-7-9-11-28/h7-18,21,25H,19-20H2,1-6H3,(H,31,35)/t25-/m1/s1
InChIKeyRLLAZYPIHLHECR-RUZDIDTESA-N
MW535.71 g/mol
LogP4.75
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125051187) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125051187
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H37N3O4S/c1-21(2)31-30(35)25(6)32(19-26-15-12-22(3)13-16-26)29(34)20-33(27-17-14-23(4)24(5)18-27)38(36,37)28-10-8-7-9-11-28/h7-18,21,25H,19-20H2,1-6H3,(H,31,35)/t25-/m1/s1
InChIKeyRLLAZYPIHLHECR-RUZDIDTESA-N
XLogP4.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125068256
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100664057
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685393
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125053684
(2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074272
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048836
2-[benzyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132681033
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132687886
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055911
(2S)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100664823
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561922
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561913

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125051187) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is RLLAZYPIHLHECR-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-21(2)31-30(35)25(6)32(19-26-15-12-22(3)13-16-26)29(34)20-33(27-17-14-23(4)24(5)18-27)38(36,37)28-10-8-7-9-11-28/h7-18,21,25H,19-20H2,1-6H3,(H,31,35)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 535.71 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125051187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).