methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate

C32H40N4O2S — CID 144867404

IUPACmethyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
SMILESCCCN(Cc1cc(C(CC(=O)OC)c2ccc3c(c2)nnn3C)ccc1C)Sc1ccccc1C(C)CC
InChIInChI=1S/C32H40N4O2S/c1-7-17-36(39-31-12-10-9-11-27(31)22(3)8-2)21-26-18-24(14-13-23(26)4)28(20-32(37)38-6)25-15-16-30-29(19-25)33-34-35(30)5/h9-16,18-19,22,28H,7-8,17,20-21H2,1-6H3
InChIKeyCYIGQMVZRIBLIN-UHFFFAOYSA-N
MW544.77 g/mol
LogP7.40
Rot. Bonds12

About methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate

methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate (PubChem CID 144867404) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
PubChem CID144867404
Molecular FormulaC32H40N4O2S
Molecular Weight544.77 g/mol
Exact Mass544.29
IUPAC Namemethyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
SMILESCCCN(Cc1cc(C(CC(=O)OC)c2ccc3c(c2)nnn3C)ccc1C)Sc1ccccc1C(C)CC
InChIInChI=1S/C32H40N4O2S/c1-7-17-36(39-31-12-10-9-11-27(31)22(3)8-2)21-26-18-24(14-13-23(26)4)28(20-32(37)38-6)25-15-16-30-29(19-25)33-34-35(30)5/h9-16,18-19,22,28H,7-8,17,20-21H2,1-6H3
InChIKeyCYIGQMVZRIBLIN-UHFFFAOYSA-N
XLogP7.40
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 118170818
methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 135263918
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
CID 176987563
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-propan-2-ylphenyl)sulfonylamino]methyl]phenyl]propanoic acid
CID 122653361
ethyl 3-[3-[(8-chloro-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
CID 122653217
tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135264048
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
CID 149086103
ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate
CID 166721998
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(1-methoxy-2-methylpropan-2-yl)oxymethyl-methylamino]methyl]-4-methylphenyl]propanoate
CID 135163306
methyl 3-(dimethylamino)-3-(1-methylbenzimidazol-5-yl)propanoate
CID 116910227
3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid
CID 142796748

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate (CID 144867404) is methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate is CCCN(Cc1cc(C(CC(=O)OC)c2ccc3c(c2)nnn3C)ccc1C)Sc1ccccc1C(C)CC.
What is the InChIKey of methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is CYIGQMVZRIBLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-7-17-36(39-31-12-10-9-11-27(31)22(3)8-2)21-26-18-24(14-13-23(26)4)28(20-32(37)38-6)25-15-16-30-29(19-25)33-34-35(30)5/h9-16,18-19,22,28H,7-8,17,20-21H2,1-6H3.
What are the key properties of methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate?
methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 544.77 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 144867404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).