(2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid

C33H38N6O3S — CID 163638269

IUPAC(2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc([C@H](c2ccc3c(nnn3C3CC3)c2C)[C@H](C)C(=O)O)cc1CN1CC2CCCCN2c2ncccc2S1=O
InChIInChI=1S/C33H38N6O3S/c1-20-9-10-23(30(22(3)33(40)41)27-13-14-28-31(21(27)2)35-36-39(28)25-11-12-25)17-24(20)18-37-19-26-7-4-5-16-38(26)32-29(43(37)42)8-6-15-34-32/h6,8-10,13-15,17,22,25-26,30H,4-5,7,11-12,16,18-19H2,1-3H3,(H,40,41)/t22-,26?,30+,43?/m0/s1
InChIKeyICBHYZBIDNQLRS-WFONRLQUSA-N
MW598.77 g/mol
LogP5.53
Rot. Bonds7

About (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid

(2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid (PubChem CID 163638269) has the molecular formula C33H38N6O3S and a molecular weight of 598.77 g/mol. Its IUPAC name is (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid
PubChem CID163638269
Molecular FormulaC33H38N6O3S
Molecular Weight598.77 g/mol
Exact Mass598.27
IUPAC Name(2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc([C@H](c2ccc3c(nnn3C3CC3)c2C)[C@H](C)C(=O)O)cc1CN1CC2CCCCN2c2ncccc2S1=O
InChIInChI=1S/C33H38N6O3S/c1-20-9-10-23(30(22(3)33(40)41)27-13-14-28-31(21(27)2)35-36-39(28)25-11-12-25)17-24(20)18-37-19-26-7-4-5-16-38(26)32-29(43(37)42)8-6-15-34-32/h6,8-10,13-15,17,22,25-26,30H,4-5,7,11-12,16,18-19H2,1-3H3,(H,40,41)/t22-,26?,30+,43?/m0/s1
InChIKeyICBHYZBIDNQLRS-WFONRLQUSA-N
XLogP5.53
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid?
The IUPAC name of (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid (CID 163638269) is (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid is Cc1ccc([C@H](c2ccc3c(nnn3C3CC3)c2C)[C@H](C)C(=O)O)cc1CN1CC2CCCCN2c2ncccc2S1=O.
What is the InChIKey of (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid?
The InChIKey is ICBHYZBIDNQLRS-WFONRLQUSA-N. The full InChI is InChI=1S/C33H38N6O3S/c1-20-9-10-23(30(22(3)33(40)41)27-13-14-28-31(21(27)2)35-36-39(28)25-11-12-25)17-24(20)18-37-19-26-7-4-5-16-38(26)32-29(43(37)42)8-6-15-34-32/h6,8-10,13-15,17,22,25-26,30H,4-5,7,11-12,16,18-19H2,1-3H3,(H,40,41)/t22-,26?,30+,43?/m0/s1.
What are the key properties of (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid?
(2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid has a molecular weight of 598.77 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 163638269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).