2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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

C29H27N5O3S — CID 68550917

IUPAC2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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
SMILESCc1sc2c(c1C)C(c1ccc(N(C)C(=O)/C=C/c3ccccc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C29H27N5O3S/c1-17-18(2)38-29-26(17)27(30-23(16-25(36)37)28-32-31-19(3)34(28)29)21-11-13-22(14-12-21)33(4)24(35)15-10-20-8-6-5-7-9-20/h5-15,23H,16H2,1-4H3,(H,36,37)/b15-10+/t23-/m0/s1
InChIKeyNOHBFKNUZUFCBB-VOCPSOEZSA-N
MW525.63 g/mol
LogP5.30
Rot. Bonds6

About 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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

2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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 (PubChem CID 68550917) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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.

Molecular Properties

Compound Name2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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
PubChem CID68550917
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC Name2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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
SMILESCc1sc2c(c1C)C(c1ccc(N(C)C(=O)/C=C/c3ccccc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C29H27N5O3S/c1-17-18(2)38-29-26(17)27(30-23(16-25(36)37)28-32-31-19(3)34(28)29)21-11-13-22(14-12-21)33(4)24(35)15-10-20-8-6-5-7-9-20/h5-15,23H,16H2,1-4H3,(H,36,37)/b15-10+/t23-/m0/s1
InChIKeyNOHBFKNUZUFCBB-VOCPSOEZSA-N
XLogP5.30
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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 with MolForge

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Related Compounds

2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)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 68547504
methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
2-[(9S)-7-(3-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]acetic acid
CID 177319628
2-[(9S)-4,5,13-trimethyl-7-[4-(3-prop-2-enoxyphenyl)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 68543967
2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)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]acetic acid
CID 68552437
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]acetamide
CID 124581723
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
4-[(9S)-9-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]benzoic acid
CID 150354977
tert-butyl 2-[(9S)-7-(4-aminophenyl)-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 139482487
1-[(9S)-7-[4-(2-aminoacetyl)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]propan-2-one
CID 118857743
2-[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]-N-ethylacetamide
CID 19704975
1-[(9S)-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]-3-methylbutan-2-one;methane
CID 165066753

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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?
The IUPAC name of 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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 68550917) is 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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.
What is the SMILES notation for 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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?
The canonical SMILES for 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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 is Cc1sc2c(c1C)C(c1ccc(N(C)C(=O)/C=C/c3ccccc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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?
The InChIKey is NOHBFKNUZUFCBB-VOCPSOEZSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-17-18(2)38-29-26(17)27(30-23(16-25(36)37)28-32-31-19(3)34(28)29)21-11-13-22(14-12-21)33(4)24(35)15-10-20-8-6-5-7-9-20/h5-15,23H,16H2,1-4H3,(H,36,37)/b15-10+/t23-/m0/s1.
What are the key properties of 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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?
2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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 has a molecular weight of 525.63 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-4,5,13-trimethyl-7-[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]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 is sourced from PubChem (CID 68550917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).