(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

C29H31N5O3S — CID 67445365

IUPAC(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
SMILESCOc1ccc(CCNc2ccc(C3=NC([C@H](C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)cc1
InChIInChI=1S/C29H31N5O3S/c1-16-18(3)38-28-24(16)26(31-25(17(2)29(35)36)27-33-32-19(4)34(27)28)21-8-10-22(11-9-21)30-15-14-20-6-12-23(37-5)13-7-20/h6-13,17,25,30H,14-15H2,1-5H3,(H,35,36)/t17-,25?/m0/s1
InChIKeyCSVJWLGWLHFQAR-LFUZPPSTSA-N
MW529.67 g/mol
LogP5.53
Rot. Bonds8

About (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

(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 (PubChem CID 67445365) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67445365
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name(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
SMILESCOc1ccc(CCNc2ccc(C3=NC([C@H](C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)cc1
InChIInChI=1S/C29H31N5O3S/c1-16-18(3)38-28-24(16)26(31-25(17(2)29(35)36)27-33-32-19(4)34(27)28)21-8-10-22(11-9-21)30-15-14-20-6-12-23(37-5)13-7-20/h6-13,17,25,30H,14-15H2,1-5H3,(H,35,36)/t17-,25?/m0/s1
InChIKeyCSVJWLGWLHFQAR-LFUZPPSTSA-N
XLogP5.53
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 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
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
(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
(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]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 67444680
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
(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-[(9S)-4,5,13-trimethyl-7-[4-(4-phenylbutylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90773631
methyl 2-[(9S)-7-[4-(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 91161218
(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCNc2ccc(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-[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?
The InChIKey is CSVJWLGWLHFQAR-LFUZPPSTSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-16-18(3)38-28-24(16)26(31-25(17(2)29(35)36)27-33-32-19(4)34(27)28)21-8-10-22(11-9-21)30-15-14-20-6-12-23(37-5)13-7-20/h6-13,17,25,30H,14-15H2,1-5H3,(H,35,36)/t17-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.67 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67445365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).