(3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid

C33H38N6O4S — CID 146399683

IUPAC(3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1CC2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C33H38N6O4S/c1-21-8-11-24(28(17-31(40)41)27-12-13-29-32(22(27)2)35-36-39(29)18-23-9-10-23)16-25(21)19-37-20-26-6-3-4-15-38(26)33-30(44(37,42)43)7-5-14-34-33/h5,7-8,11-14,16,23,26,28H,3-4,6,9-10,15,17-20H2,1-2H3,(H,40,41)/t26?,28-/m1/s1
InChIKeyXZSHVOSDNJIBNB-SVNIRARHSA-N
MW614.77 g/mol
LogP5.02
Rot. Bonds8

About (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid

(3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 146399683) has the molecular formula C33H38N6O4S and a molecular weight of 614.77 g/mol. Its IUPAC name is (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID146399683
Molecular FormulaC33H38N6O4S
Molecular Weight614.77 g/mol
Exact Mass614.27
IUPAC Name(3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1CC2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C33H38N6O4S/c1-21-8-11-24(28(17-31(40)41)27-12-13-29-32(22(27)2)35-36-39(29)18-23-9-10-23)16-25(21)19-37-20-26-6-3-4-15-38(26)33-30(44(37,42)43)7-5-14-34-33/h5,7-8,11-14,16,23,26,28H,3-4,6,9-10,15,17-20H2,1-2H3,(H,40,41)/t26?,28-/m1/s1
InChIKeyXZSHVOSDNJIBNB-SVNIRARHSA-N
XLogP5.02
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Related Compounds

(3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146399958
(3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399709
(3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane
CID 167623717
(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
CID 161040512
(3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-yl)-3-[3-[[(6R)-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]-4-methylphenyl]propanoic acid
CID 146413377
(3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399290
3-[4-methyl-3-[[(11S)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146372647
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 118169799
3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135123305
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170661
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(oxan-3-yl)propanamide
CID 135124718
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 135123756

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid (CID 146399683) is (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid is Cc1ccc([C@@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1CC2CCCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is XZSHVOSDNJIBNB-SVNIRARHSA-N. The full InChI is InChI=1S/C33H38N6O4S/c1-21-8-11-24(28(17-31(40)41)27-12-13-29-32(22(27)2)35-36-39(29)18-23-9-10-23)16-25(21)19-37-20-26-6-3-4-15-38(26)33-30(44(37,42)43)7-5-14-34-33/h5,7-8,11-14,16,23,26,28H,3-4,6,9-10,15,17-20H2,1-2H3,(H,40,41)/t26?,28-/m1/s1.
What are the key properties of (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid?
(3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 614.77 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146399683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).