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

C34H34N4O6 — CID 71482879

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CN(C(C)=O)[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C34H34N4O6/c1-22(39)37-20-29-31-26(25-15-9-10-16-27(25)35-31)17-28(33(41)43-2)38(29)32(40)30(37)19-36(18-23-11-5-3-6-12-23)34(42)44-21-24-13-7-4-8-14-24/h3-16,28-30,35H,17-21H2,1-2H3/t28-,29+,30+/m0/s1
InChIKeyJUHKJFAJIJQFHQ-FRXPANAUSA-N
MW594.67 g/mol
LogP4.20
Rot. Bonds7

About 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

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 (PubChem CID 71482879) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID71482879
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CN(C(C)=O)[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C34H34N4O6/c1-22(39)37-20-29-31-26(25-15-9-10-16-27(25)35-31)17-28(33(41)43-2)38(29)32(40)30(37)19-36(18-23-11-5-3-6-12-23)34(42)44-21-24-13-7-4-8-14-24/h3-16,28-30,35H,17-21H2,1-2H3/t28-,29+,30+/m0/s1
InChIKeyJUHKJFAJIJQFHQ-FRXPANAUSA-N
XLogP4.20
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (2S,5S,8S)-4-[(3,5-dimethylphenyl)carbamoyl]-6-oxo-5-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
CID 101404590
(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 10835860
methyl (1S,12S,15S,20R)-20-methyl-14-oxo-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 10429044
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
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
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,12S)-14-oxo-15-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaene-12-carboxylate
CID 15433062
methyl 19-methyl-16-oxo-20-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-12-carboxylate
CID 146319551
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 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2CN(C(C)=O)[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is JUHKJFAJIJQFHQ-FRXPANAUSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-22(39)37-20-29-31-26(25-15-9-10-16-27(25)35-31)17-28(33(41)43-2)38(29)32(40)30(37)19-36(18-23-11-5-3-6-12-23)34(42)44-21-24-13-7-4-8-14-24/h3-16,28-30,35H,17-21H2,1-2H3/t28-,29+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.67 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71482879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).