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

C27H23N5O3S — CID 67445752

IUPAC2-[(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
SMILESCc1sc2c(c1C)C(c1ccc(-c3cccc(C#N)c3)cc1)=N[C@@H](C(C)C(=O)O)c1nnc(CO)n1-2
InChIInChI=1S/C27H23N5O3S/c1-14-16(3)36-26-22(14)24(19-9-7-18(8-10-19)20-6-4-5-17(11-20)12-28)29-23(15(2)27(34)35)25-31-30-21(13-33)32(25)26/h4-11,15,23,33H,13H2,1-3H3,(H,34,35)/t15?,23-/m0/s1
InChIKeyPMLOXODJPVWVRG-GMTBNIFVSA-N
MW497.58 g/mol
LogP4.59
Rot. Bonds5

About 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

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 (PubChem CID 67445752) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67445752
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC Name2-[(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
SMILESCc1sc2c(c1C)C(c1ccc(-c3cccc(C#N)c3)cc1)=N[C@@H](C(C)C(=O)O)c1nnc(CO)n1-2
InChIInChI=1S/C27H23N5O3S/c1-14-16(3)36-26-22(14)24(19-9-7-18(8-10-19)20-6-4-5-17(11-20)12-28)29-23(15(2)27(34)35)25-31-30-21(13-33)32(25)26/h4-11,15,23,33H,13H2,1-3H3,(H,34,35)/t15?,23-/m0/s1
InChIKeyPMLOXODJPVWVRG-GMTBNIFVSA-N
XLogP4.59
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(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
(2S)-2-[7-[4-(2-cyanopyrimidin-4-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]propanoic acid
CID 67443752
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-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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 67446783
2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid
CID 67442891
2-[(9S)-7-[4-(3-methoxyanilino)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 67446229
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-[(9S)-7-[4-(2-acetylthiophen-3-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]propanoic acid
CID 67443378
(2S)-2-[7-[4-[2-(4-fluorophenyl)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 67443101
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-(4-benzylpiperazin-1-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]propanoic acid
CID 67446779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2c(c1C)C(c1ccc(-c3cccc(C#N)c3)cc1)=N[C@@H](C(C)C(=O)O)c1nnc(CO)n1-2.
What is the InChIKey of 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?
The InChIKey is PMLOXODJPVWVRG-GMTBNIFVSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-14-16(3)36-26-22(14)24(19-9-7-18(8-10-19)20-6-4-5-17(11-20)12-28)29-23(15(2)27(34)35)25-31-30-21(13-33)32(25)26/h4-11,15,23,33H,13H2,1-3H3,(H,34,35)/t15?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.58 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67445752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).