(2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid

C29H27N5O3S — CID 67442903

IUPAC(2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid
SMILESCC[C@@](OC)(C(=O)O)C1N=C(c2ccc(-c3cccc(C#N)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C29H27N5O3S/c1-6-29(37-5,28(35)36)25-26-33-32-18(4)34(26)27-23(16(2)17(3)38-27)24(31-25)21-12-10-20(11-13-21)22-9-7-8-19(14-22)15-30/h7-14,25H,6H2,1-5H3,(H,35,36)/t25?,29-/m0/s1
InChIKeyXRVJPWYSWGGUFC-QFCCLOIZSA-N
MW525.63 g/mol
LogP5.56
Rot. Bonds6

About (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid

(2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid (PubChem CID 67442903) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid
PubChem CID67442903
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC Name(2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid
SMILESCC[C@@](OC)(C(=O)O)C1N=C(c2ccc(-c3cccc(C#N)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C29H27N5O3S/c1-6-29(37-5,28(35)36)25-26-33-32-18(4)34(26)27-23(16(2)17(3)38-27)24(31-25)21-12-10-20(11-13-21)22-9-7-8-19(14-22)15-30/h7-14,25H,6H2,1-5H3,(H,35,36)/t25?,29-/m0/s1
InChIKeyXRVJPWYSWGGUFC-QFCCLOIZSA-N
XLogP5.56
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid with MolForge

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Related Compounds

methyl 2-[(9S)-7-[4-(3-cyanophenyl)phenyl]-4-formyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 86639156
2-[(9S)-7-[4-(3-cyanophenyl)phenyl]-13-(hydroxymethyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
CID 67445752
methyl 2-[(9S)-7-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91056510
2-morpholin-4-ylethyl 2-[(9S)-7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91279827
2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 68549273
methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid
CID 67445541
(2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
CID 67445035
methyl 2-[(9S)-7-[4-(5-cyano-2-hydroxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 136656057
methyl 2-[(9S)-7-[4-(3-cyano-4-methoxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90764651
2-(4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid
CID 149476718
2-[(9S)-7-[4-(5-cyanothiophen-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 68543364

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid?
The IUPAC name of (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid (CID 67442903) is (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid.
What is the SMILES notation for (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid?
The canonical SMILES for (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid is CC[C@@](OC)(C(=O)O)C1N=C(c2ccc(-c3cccc(C#N)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid?
The InChIKey is XRVJPWYSWGGUFC-QFCCLOIZSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-6-29(37-5,28(35)36)25-26-33-32-18(4)34(26)27-23(16(2)17(3)38-27)24(31-25)21-12-10-20(11-13-21)22-9-7-8-19(14-22)15-30/h7-14,25H,6H2,1-5H3,(H,35,36)/t25?,29-/m0/s1.
What are the key properties of (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid?
(2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid has a molecular weight of 525.63 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-[4-(3-cyanophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-2-methoxybutanoic acid is sourced from PubChem (CID 67442903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).