(2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

C37H41N3O5S — CID 11181250

IUPAC(2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCCCCCc1ccc(C2CC(c3ccc(OC)cc3)=NN2c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C37H41N3O5S/c1-4-5-7-10-27-13-15-30(16-14-27)35-26-34(29-17-21-32(45-3)22-18-29)38-40(35)31-19-23-33(24-20-31)46(43,44)39(2)36(37(41)42)25-28-11-8-6-9-12-28/h6,8-9,11-24,35-36H,4-5,7,10,25-26H2,1-3H3,(H,41,42)/t35?,36-/m0/s1
InChIKeyVZVPGXOQYBTWHP-UHBYFKDRSA-N
MW639.82 g/mol
LogP7.10
Rot. Bonds14

About (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

(2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 11181250) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 g/mol. Its IUPAC name is (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
PubChem CID11181250
Molecular FormulaC37H41N3O5S
Molecular Weight639.82 g/mol
Exact Mass639.28
IUPAC Name(2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCCCCCc1ccc(C2CC(c3ccc(OC)cc3)=NN2c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C37H41N3O5S/c1-4-5-7-10-27-13-15-30(16-14-27)35-26-34(29-17-21-32(45-3)22-18-29)38-40(35)31-19-23-33(24-20-31)46(43,44)39(2)36(37(41)42)25-28-11-8-6-9-12-28/h6,8-9,11-24,35-36H,4-5,7,10,25-26H2,1-3H3,(H,41,42)/t35?,36-/m0/s1
InChIKeyVZVPGXOQYBTWHP-UHBYFKDRSA-N
XLogP7.10
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687
4-[5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
CID 176837167
(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
CID 69290331
4-[3-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127035964
5-(4-bromophenyl)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 126842562
4-[5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 166451571
5-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 118855465
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
5-(4-methoxyphenyl)-3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole
CID 71525008
(2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide
CID 59963943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 11181250) is (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CCCCCc1ccc(C2CC(c3ccc(OC)cc3)=NN2c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is VZVPGXOQYBTWHP-UHBYFKDRSA-N. The full InChI is InChI=1S/C37H41N3O5S/c1-4-5-7-10-27-13-15-30(16-14-27)35-26-34(29-17-21-32(45-3)22-18-29)38-40(35)31-19-23-33(24-20-31)46(43,44)39(2)36(37(41)42)25-28-11-8-6-9-12-28/h6,8-9,11-24,35-36H,4-5,7,10,25-26H2,1-3H3,(H,41,42)/t35?,36-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 639.82 g/mol, XLogP of 7.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11181250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).