methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate

C24H32N6O4 — CID 91477147

IUPACmethyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate
SMILESCOC(=O)[C@H]1CC=CCn2cc(c3ccccc32)CC(=O)N[C@@H](CCCCN=C(N)N)C(=O)N1
InChIInChI=1S/C24H32N6O4/c1-34-23(33)19-10-5-7-13-30-15-16(17-8-2-3-11-20(17)30)14-21(31)28-18(22(32)29-19)9-4-6-12-27-24(25)26/h2-3,5,7-8,11,15,18-19H,4,6,9-10,12-14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t18-,19+/m0/s1
InChIKeyJLBWYCZPJIOIFP-RBUKOAKNSA-N
MW468.56 g/mol
LogP0.73
Rot. Bonds6

About methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate

methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate (PubChem CID 91477147) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate
PubChem CID91477147
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Namemethyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate
SMILESCOC(=O)[C@H]1CC=CCn2cc(c3ccccc32)CC(=O)N[C@@H](CCCCN=C(N)N)C(=O)N1
InChIInChI=1S/C24H32N6O4/c1-34-23(33)19-10-5-7-13-30-15-16(17-8-2-3-11-20(17)30)14-21(31)28-18(22(32)29-19)9-4-6-12-27-24(25)26/h2-3,5,7-8,11,15,18-19H,4,6,9-10,12-14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t18-,19+/m0/s1
InChIKeyJLBWYCZPJIOIFP-RBUKOAKNSA-N
XLogP0.73
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate?
The IUPAC name of methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate (CID 91477147) is methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate.
What is the SMILES notation for methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate?
The canonical SMILES for methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate is COC(=O)[C@H]1CC=CCn2cc(c3ccccc32)CC(=O)N[C@@H](CCCCN=C(N)N)C(=O)N1.
What is the InChIKey of methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate?
The InChIKey is JLBWYCZPJIOIFP-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-34-23(33)19-10-5-7-13-30-15-16(17-8-2-3-11-20(17)30)14-21(31)28-18(22(32)29-19)9-4-6-12-27-24(25)26/h2-3,5,7-8,11,15,18-19H,4,6,9-10,12-14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t18-,19+/m0/s1.
What are the key properties of methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate?
methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,9S)-9-[4-(diaminomethylideneamino)butyl]-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate is sourced from PubChem (CID 91477147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).