tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate

C26H27N3O4 — CID 15453576

IUPACtert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2CC(=O)N(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C26H27N3O4/c1-26(2,3)33-24(31)21-13-18-17-11-7-8-12-19(17)27-23(18)20-14-22(30)28(25(32)29(20)21)15-16-9-5-4-6-10-16/h4-12,20-21,27H,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyUFVXIQNSHNOLFA-SFTDATJTSA-N
MW445.52 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate

tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate (PubChem CID 15453576) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
PubChem CID15453576
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Nametert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2CC(=O)N(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C26H27N3O4/c1-26(2,3)33-24(31)21-13-18-17-11-7-8-12-19(17)27-23(18)20-14-22(30)28(25(32)29(20)21)15-16-9-5-4-6-10-16/h4-12,20-21,27H,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyUFVXIQNSHNOLFA-SFTDATJTSA-N
XLogP4.33
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate with MolForge

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Related Compounds

13-benzyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 73004776
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
methyl (2S,5S,8S)-5-benzyl-6-oxo-4-(propylcarbamoyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
CID 101404594
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylate
CID 6995637
tert-butyl N-[(2R,5R,11bS)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]carbamate
CID 11548270
methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 15384909
(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 15674755
methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate
CID 15011796
methyl (2R,5R,8S)-4-acetyl-5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-6-oxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
CID 71482879
ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42598089

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate?
The IUPAC name of tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate (CID 15453576) is tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate.
What is the SMILES notation for tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate?
The canonical SMILES for tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate is CC(C)(C)OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2CC(=O)N(Cc3ccccc3)C(=O)N12.
What is the InChIKey of tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate?
The InChIKey is UFVXIQNSHNOLFA-SFTDATJTSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(2,3)33-24(31)21-13-18-17-11-7-8-12-19(17)27-23(18)20-14-22(30)28(25(32)29(20)21)15-16-9-5-4-6-10-16/h4-12,20-21,27H,13-15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate?
tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate is sourced from PubChem (CID 15453576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).