(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C34H37N3O5S — CID 100667787

IUPAC(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H37N3O5S/c1-25-14-20-31(21-15-25)43(40,41)37(29-16-18-30(42-4)19-17-29)24-33(38)36(23-28-13-9-8-10-26(28)2)32(34(39)35-3)22-27-11-6-5-7-12-27/h5-21,32H,22-24H2,1-4H3,(H,35,39)/t32-/m0/s1
InChIKeyLGOANHZSAGHCFU-YTTGMZPUSA-N
MW599.75 g/mol
LogP4.89
Rot. Bonds12

About (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100667787) has the molecular formula C34H37N3O5S and a molecular weight of 599.75 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100667787
Molecular FormulaC34H37N3O5S
Molecular Weight599.75 g/mol
Exact Mass599.25
IUPAC Name(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H37N3O5S/c1-25-14-20-31(21-15-25)43(40,41)37(29-16-18-30(42-4)19-17-29)24-33(38)36(23-28-13-9-8-10-26(28)2)32(34(39)35-3)22-27-11-6-5-7-12-27/h5-21,32H,22-24H2,1-4H3,(H,35,39)/t32-/m0/s1
InChIKeyLGOANHZSAGHCFU-YTTGMZPUSA-N
XLogP4.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100743176
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100693769
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632938
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667751
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132638274
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100577384
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644868
(2S)-N-methyl-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100669457
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635127
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132637996
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702507
2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100667787) is (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is LGOANHZSAGHCFU-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H37N3O5S/c1-25-14-20-31(21-15-25)43(40,41)37(29-16-18-30(42-4)19-17-29)24-33(38)36(23-28-13-9-8-10-26(28)2)32(34(39)35-3)22-27-11-6-5-7-12-27/h5-21,32H,22-24H2,1-4H3,(H,35,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 599.75 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100667787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).