(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

C28H29N5O3S — CID 67443105

IUPAC(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
SMILESCOc1ccc(CNc2ccc(C3=NC([C@H](C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)cc1
InChIInChI=1S/C28H29N5O3S/c1-15-17(3)37-27-23(15)25(30-24(16(2)28(34)35)26-32-31-18(4)33(26)27)20-8-10-21(11-9-20)29-14-19-6-12-22(36-5)13-7-19/h6-13,16,24,29H,14H2,1-5H3,(H,34,35)/t16-,24?/m0/s1
InChIKeyYUEGTVTYBBVJJT-FXIRQEPWSA-N
MW515.64 g/mol
LogP5.49
Rot. Bonds7

About (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

(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 (PubChem CID 67443105) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67443105
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name(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
SMILESCOc1ccc(CNc2ccc(C3=NC([C@H](C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)cc1
InChIInChI=1S/C28H29N5O3S/c1-15-17(3)37-27-23(15)25(30-24(16(2)28(34)35)26-32-31-18(4)33(26)27)20-8-10-21(11-9-20)29-14-19-6-12-22(36-5)13-7-19/h6-13,16,24,29H,14H2,1-5H3,(H,34,35)/t16-,24?/m0/s1
InChIKeyYUEGTVTYBBVJJT-FXIRQEPWSA-N
XLogP5.49
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CNc2ccc(C3=NC([C@H](C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is YUEGTVTYBBVJJT-FXIRQEPWSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-15-17(3)37-27-23(15)25(30-24(16(2)28(34)35)26-32-31-18(4)33(26)27)20-8-10-21(11-9-20)29-14-19-6-12-22(36-5)13-7-19/h6-13,16,24,29H,14H2,1-5H3,(H,34,35)/t16-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.64 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67443105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).