(15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione

C30H51N5O2 — CID 143642880

IUPAC(15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione
SMILESC=C1CN[C@@H](C)CCc2ccccc2CC(C)CNC(=O)C(CN(CCC)CCCCC)NC(=O)CN1
InChIInChI=1S/C30H51N5O2/c1-6-8-11-17-35(16-7-2)22-28-30(37)33-19-23(3)18-27-13-10-9-12-26(27)15-14-24(4)31-20-25(5)32-21-29(36)34-28/h9-10,12-13,23-24,28,31-32H,5-8,11,14-22H2,1-4H3,(H,33,37)(H,34,36)/t23?,24-,28?/m0/s1
InChIKeyMAVHIKYYFOKFLU-MJMJPBAGSA-N
MW513.77 g/mol
LogP3.40
Rot. Bonds8

About (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione

(15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione (PubChem CID 143642880) has the molecular formula C30H51N5O2 and a molecular weight of 513.77 g/mol. Its IUPAC name is (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione.

Molecular Properties

Compound Name(15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione
PubChem CID143642880
Molecular FormulaC30H51N5O2
Molecular Weight513.77 g/mol
Exact Mass513.40
IUPAC Name(15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione
SMILESC=C1CN[C@@H](C)CCc2ccccc2CC(C)CNC(=O)C(CN(CCC)CCCCC)NC(=O)CN1
InChIInChI=1S/C30H51N5O2/c1-6-8-11-17-35(16-7-2)22-28-30(37)33-19-23(3)18-27-13-10-9-12-26(27)15-14-24(4)31-20-25(5)32-21-29(36)34-28/h9-10,12-13,23-24,28,31-32H,5-8,11,14-22H2,1-4H3,(H,33,37)(H,34,36)/t23?,24-,28?/m0/s1
InChIKeyMAVHIKYYFOKFLU-MJMJPBAGSA-N
XLogP3.40
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.77
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione?
The IUPAC name of (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione (CID 143642880) is (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione.
What is the SMILES notation for (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione?
The canonical SMILES for (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione is C=C1CN[C@@H](C)CCc2ccccc2CC(C)CNC(=O)C(CN(CCC)CCCCC)NC(=O)CN1.
What is the InChIKey of (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione?
The InChIKey is MAVHIKYYFOKFLU-MJMJPBAGSA-N. The full InChI is InChI=1S/C30H51N5O2/c1-6-8-11-17-35(16-7-2)22-28-30(37)33-19-23(3)18-27-13-10-9-12-26(27)15-14-24(4)31-20-25(5)32-21-29(36)34-28/h9-10,12-13,23-24,28,31-32H,5-8,11,14-22H2,1-4H3,(H,33,37)(H,34,36)/t23?,24-,28?/m0/s1.
What are the key properties of (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione?
(15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione has a molecular weight of 513.77 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-3,15-dimethyl-12-methylidene-7-[[pentyl(propyl)amino]methyl]-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9-dione is sourced from PubChem (CID 143642880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).