2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid

C28H26N4O4S — CID 68547239

IUPAC2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid
SMILESCOCc1sc2c(c1C)C(c1ccc(-c3cccc(C(C)=O)c3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C28H26N4O4S/c1-15-23(14-36-4)37-28-25(15)26(29-22(13-24(34)35)27-31-30-17(3)32(27)28)19-10-8-18(9-11-19)21-7-5-6-20(12-21)16(2)33/h5-12,22H,13-14H2,1-4H3,(H,34,35)/t22-/m0/s1
InChIKeyBFPMMVGPDRBQJH-QFIPXVFZSA-N
MW514.61 g/mol
LogP5.33
Rot. Bonds7

About 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid

2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid (PubChem CID 68547239) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid.

Molecular Properties

Compound Name2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid
PubChem CID68547239
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid
SMILESCOCc1sc2c(c1C)C(c1ccc(-c3cccc(C(C)=O)c3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C28H26N4O4S/c1-15-23(14-36-4)37-28-25(15)26(29-22(13-24(34)35)27-31-30-17(3)32(27)28)19-10-8-18(9-11-19)21-7-5-6-20(12-21)16(2)33/h5-12,22H,13-14H2,1-4H3,(H,34,35)/t22-/m0/s1
InChIKeyBFPMMVGPDRBQJH-QFIPXVFZSA-N
XLogP5.33
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid?
The IUPAC name of 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid (CID 68547239) is 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid.
What is the SMILES notation for 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid?
The canonical SMILES for 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid is COCc1sc2c(c1C)C(c1ccc(-c3cccc(C(C)=O)c3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid?
The InChIKey is BFPMMVGPDRBQJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-15-23(14-36-4)37-28-25(15)26(29-22(13-24(34)35)27-31-30-17(3)32(27)28)19-10-8-18(9-11-19)21-7-5-6-20(12-21)16(2)33/h5-12,22H,13-14H2,1-4H3,(H,34,35)/t22-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid?
2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid has a molecular weight of 514.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-(3-acetylphenyl)phenyl]-4-(methoxymethyl)-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]acetic acid is sourced from PubChem (CID 68547239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).