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

C27H27N5O3S — CID 67446229

IUPAC2-[(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
SMILESCOc1cccc(Nc2ccc(C3=N[C@@H](C(C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)c1
InChIInChI=1S/C27H27N5O3S/c1-14-16(3)36-26-22(14)24(29-23(15(2)27(33)34)25-31-30-17(4)32(25)26)18-9-11-19(12-10-18)28-20-7-6-8-21(13-20)35-5/h6-13,15,23,28H,1-5H3,(H,33,34)/t15?,23-/m0/s1
InChIKeyLPFPTOIIOGXBHU-GMTBNIFVSA-N
MW501.61 g/mol
LogP5.62
Rot. Bonds6

About 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

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 (PubChem CID 67446229) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67446229
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name2-[(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
SMILESCOc1cccc(Nc2ccc(C3=N[C@@H](C(C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)c1
InChIInChI=1S/C27H27N5O3S/c1-14-16(3)36-26-22(14)24(29-23(15(2)27(33)34)25-31-30-17(4)32(25)26)18-9-11-19(12-10-18)28-20-7-6-8-21(13-20)35-5/h6-13,15,23,28H,1-5H3,(H,33,34)/t15?,23-/m0/s1
InChIKeyLPFPTOIIOGXBHU-GMTBNIFVSA-N
XLogP5.62
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[7-[4-[(4-methoxyphenyl)methylamino]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 67443105
(2S)-2-[7-[4-[2-(4-methoxyphenyl)ethylamino]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 67445365
(2S)-2-[4,5,13-trimethyl-7-[4-(pyridin-3-ylamino)phenyl]-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 67443643
(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
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-(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
2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]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 166731148
(2S)-2-[7-[4-(1,3-benzodioxol-5-ylmethylamino)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 67444042
methyl 2-[(9R)-7-(4-chlorophenyl)-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-hydroxyacetate
CID 178022771
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
2-[(9S)-7-[4-[(4-methoxyphenyl)methylamino]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 67443922
2-[(9S)-7-[4-[6-(butylamino)pyrimidin-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]butanoic acid
CID 67443057

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(Nc2ccc(C3=N[C@@H](C(C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)c1.
What is the InChIKey of 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?
The InChIKey is LPFPTOIIOGXBHU-GMTBNIFVSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-14-16(3)36-26-22(14)24(29-23(15(2)27(33)34)25-31-30-17(4)32(25)26)18-9-11-19(12-10-18)28-20-7-6-8-21(13-20)35-5/h6-13,15,23,28H,1-5H3,(H,33,34)/t15?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.61 g/mol, XLogP of 5.62, 6 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-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 is sourced from PubChem (CID 67446229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).