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

C28H32N4O4 — CID 101404590

IUPACmethyl (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
SMILESCCC[C@H]1C(=O)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@@H]2CN1C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C28H32N4O4/c1-5-8-22-26(33)32-23(27(34)36-4)14-20-19-9-6-7-10-21(19)30-25(20)24(32)15-31(22)28(35)29-18-12-16(2)11-17(3)13-18/h6-7,9-13,22-24,30H,5,8,14-15H2,1-4H3,(H,29,35)/t22-,23-,24-/m0/s1
InChIKeyJOGSQLZTDMNNIP-HJOGWXRNSA-N
MW488.59 g/mol
LogP4.47
Rot. Bonds4

About 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

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 (PubChem CID 101404590) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID101404590
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namemethyl (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
SMILESCCC[C@H]1C(=O)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@@H]2CN1C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C28H32N4O4/c1-5-8-22-26(33)32-23(27(34)36-4)14-20-19-9-6-7-10-21(19)30-25(20)24(32)15-31(22)28(35)29-18-12-16(2)11-17(3)13-18/h6-7,9-13,22-24,30H,5,8,14-15H2,1-4H3,(H,29,35)/t22-,23-,24-/m0/s1
InChIKeyJOGSQLZTDMNNIP-HJOGWXRNSA-N
XLogP4.47
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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 (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
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
1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 45106307
methyl (2S,3S,6S,12bS)-3-ethyl-2-(3-methoxy-3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 163185029
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 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
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 (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 86741154
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide
CID 54369884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H]1C(=O)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@@H]2CN1C(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of 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?
The InChIKey is JOGSQLZTDMNNIP-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-5-8-22-26(33)32-23(27(34)36-4)14-20-19-9-6-7-10-21(19)30-25(20)24(32)15-31(22)28(35)29-18-12-16(2)11-17(3)13-18/h6-7,9-13,22-24,30H,5,8,14-15H2,1-4H3,(H,29,35)/t22-,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101404590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).