(6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C29H41N5O4 — CID 56926266

IUPAC(6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](CCCCN)C1=O
InChIInChI=1S/C29H41N5O4/c1-34-21-27(35)33-25(20-22-10-3-2-4-11-22)28(36)32-17-9-13-23-12-5-6-15-26(23)38-19-18-31-24(29(34)37)14-7-8-16-30/h2-6,10-12,15,24-25,31H,7-9,13-14,16-21,30H2,1H3,(H,32,36)(H,33,35)/t24-,25+/m0/s1
InChIKeyJHXHZLYNFQZEDP-LOSJGSFVSA-N
MW523.68 g/mol
LogP1.40
Rot. Bonds6

About (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 56926266) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID56926266
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Name(6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](CCCCN)C1=O
InChIInChI=1S/C29H41N5O4/c1-34-21-27(35)33-25(20-22-10-3-2-4-11-22)28(36)32-17-9-13-23-12-5-6-15-26(23)38-19-18-31-24(29(34)37)14-7-8-16-30/h2-6,10-12,15,24-25,31H,7-9,13-14,16-21,30H2,1H3,(H,32,36)(H,33,35)/t24-,25+/m0/s1
InChIKeyJHXHZLYNFQZEDP-LOSJGSFVSA-N
XLogP1.40
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 56926266) is (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](CCCCN)C1=O.
What is the InChIKey of (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is JHXHZLYNFQZEDP-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-34-21-27(35)33-25(20-22-10-3-2-4-11-22)28(36)32-17-9-13-23-12-5-6-15-26(23)38-19-18-31-24(29(34)37)14-7-8-16-30/h2-6,10-12,15,24-25,31H,7-9,13-14,16-21,30H2,1H3,(H,32,36)(H,33,35)/t24-,25+/m0/s1.
What are the key properties of (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 523.68 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12R)-6-(4-aminobutyl)-12-benzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 56926266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).