(3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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

C32H36N6O5S — CID 146399646

IUPAC(3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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
SMILESCc1ccc([C@H](CC(=O)O)c2cc(OC3CC3)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C32H36N6O5S/c1-20-8-9-21(26(17-30(39)40)22-15-27-31(36(2)35-34-27)28(16-22)43-25-10-11-25)14-23(20)18-37-19-24-6-3-4-13-38(24)32-29(44(37,41)42)7-5-12-33-32/h5,7-9,12,14-16,24-26H,3-4,6,10-11,13,17-19H2,1-2H3,(H,39,40)/t24-,26+/m1/s1
InChIKeyMZMKGRXZULYWIE-RSXGOPAZSA-N
MW616.74 g/mol
LogP4.38
Rot. Bonds8

About (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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

(3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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 (PubChem CID 146399646) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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.

Molecular Properties

Compound Name(3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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
PubChem CID146399646
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name(3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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
SMILESCc1ccc([C@H](CC(=O)O)c2cc(OC3CC3)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C32H36N6O5S/c1-20-8-9-21(26(17-30(39)40)22-15-27-31(36(2)35-34-27)28(16-22)43-25-10-11-25)14-23(20)18-37-19-24-6-3-4-13-38(24)32-29(44(37,41)42)7-5-12-33-32/h5,7-9,12,14-16,24-26H,3-4,6,10-11,13,17-19H2,1-2H3,(H,39,40)/t24-,26+/m1/s1
InChIKeyMZMKGRXZULYWIE-RSXGOPAZSA-N
XLogP4.38
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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?
The IUPAC name of (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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 (CID 146399646) is (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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.
What is the SMILES notation for (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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?
The canonical SMILES for (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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 is Cc1ccc([C@H](CC(=O)O)c2cc(OC3CC3)c3c(c2)nnn3C)cc1CN1C[C@H]2CCCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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?
The InChIKey is MZMKGRXZULYWIE-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-20-8-9-21(26(17-30(39)40)22-15-27-31(36(2)35-34-27)28(16-22)43-25-10-11-25)14-23(20)18-37-19-24-6-3-4-13-38(24)32-29(44(37,41)42)7-5-12-33-32/h5,7-9,12,14-16,24-26H,3-4,6,10-11,13,17-19H2,1-2H3,(H,39,40)/t24-,26+/m1/s1.
What are the key properties of (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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?
(3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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 has a molecular weight of 616.74 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-cyclopropyloxy-1-methylbenzotriazol-5-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 is sourced from PubChem (CID 146399646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).