(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide

C30H37N3O5S — CID 125055868

IUPAC(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C
InChIInChI=1S/C30H37N3O5S/c1-22(2)31-30(35)24(4)32(19-26-14-10-9-11-23(26)3)29(34)20-33(39(5,36)37)27-15-17-28(18-16-27)38-21-25-12-7-6-8-13-25/h6-18,22,24H,19-21H2,1-5H3,(H,31,35)/t24-/m1/s1
InChIKeyZFSUSEOWNDHTHX-XMMPIXPASA-N
MW551.71 g/mol
LogP4.28
Rot. Bonds12

About (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125055868) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID125055868
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C
InChIInChI=1S/C30H37N3O5S/c1-22(2)31-30(35)24(4)32(19-26-14-10-9-11-23(26)3)29(34)20-33(39(5,36)37)27-15-17-28(18-16-27)38-21-25-12-7-6-8-13-25/h6-18,22,24H,19-21H2,1-5H3,(H,31,35)/t24-/m1/s1
InChIKeyZFSUSEOWNDHTHX-XMMPIXPASA-N
XLogP4.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125049503
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055466
(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125048895
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683795
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680431
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 125092764
(2R)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051578
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 132753847
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 100579946
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 100571799

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125055868) is (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C.
What is the InChIKey of (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is ZFSUSEOWNDHTHX-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-22(2)31-30(35)24(4)32(19-26-14-10-9-11-23(26)3)29(34)20-33(39(5,36)37)27-15-17-28(18-16-27)38-21-25-12-7-6-8-13-25/h6-18,22,24H,19-21H2,1-5H3,(H,31,35)/t24-/m1/s1.
What are the key properties of (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125055868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).