ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate

C26H32N2O5 — CID 11259520

IUPACethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
SMILESCCOC(=O)C1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C26H32N2O5/c1-6-32-23(30)26(28-22(29)17(2)27-24(31)33-25(3,4)5)15-18-11-7-9-13-20(18)21-14-10-8-12-19(21)16-26/h7-14,17H,6,15-16H2,1-5H3,(H,27,31)(H,28,29)/t17-/m0/s1
InChIKeyNZLJSXRDEYSDBU-KRWDZBQOSA-N
MW452.55 g/mol
LogP3.78
Rot. Bonds5

About ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate

ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate (PubChem CID 11259520) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
PubChem CID11259520
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
SMILESCCOC(=O)C1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C26H32N2O5/c1-6-32-23(30)26(28-22(29)17(2)27-24(31)33-25(3,4)5)15-18-11-7-9-13-20(18)21-14-10-8-12-19(21)16-26/h7-14,17H,6,15-16H2,1-5H3,(H,27,31)(H,28,29)/t17-/m0/s1
InChIKeyNZLJSXRDEYSDBU-KRWDZBQOSA-N
XLogP3.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
CID 101387846
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
CID 101176422
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate
CID 137378711
ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate
CID 44817375
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?
The IUPAC name of ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate (CID 11259520) is ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate.
What is the SMILES notation for ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?
The canonical SMILES for ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate is CCOC(=O)C1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?
The InChIKey is NZLJSXRDEYSDBU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-6-32-23(30)26(28-22(29)17(2)27-24(31)33-25(3,4)5)15-18-11-7-9-13-20(18)21-14-10-8-12-19(21)16-26/h7-14,17H,6,15-16H2,1-5H3,(H,27,31)(H,28,29)/t17-/m0/s1.
What are the key properties of ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate?
ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate is sourced from PubChem (CID 11259520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).