6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C28H53N5O4 — CID 78191940

IUPAC6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCC(C)CCCCCCCCCC1CC(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N1
InChIInChI=1S/C28H53N5O4/c1-20(2)14-10-8-6-5-7-9-11-15-22-18-24(34)30-19-25(35)32-23(16-12-13-17-29)27(36)33-26(21(3)4)28(37)31-22/h20-23,26H,5-19,29H2,1-4H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)
InChIKeyCQVSTNLAGJAEKO-UHFFFAOYSA-N
MW523.76 g/mol
LogP2.91
Rot. Bonds15

About 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 78191940) has the molecular formula C28H53N5O4 and a molecular weight of 523.76 g/mol. Its IUPAC name is 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID78191940
Molecular FormulaC28H53N5O4
Molecular Weight523.76 g/mol
Exact Mass523.41
IUPAC Name6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCC(C)CCCCCCCCCC1CC(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N1
InChIInChI=1S/C28H53N5O4/c1-20(2)14-10-8-6-5-7-9-11-15-22-18-24(34)30-19-25(35)32-23(16-12-13-17-29)27(36)33-26(21(3)4)28(37)31-22/h20-23,26H,5-19,29H2,1-4H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)
InChIKeyCQVSTNLAGJAEKO-UHFFFAOYSA-N
XLogP2.91
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.76
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
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(6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
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3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 78191940) is 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CC(C)CCCCCCCCCC1CC(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N1.
What is the InChIKey of 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is CQVSTNLAGJAEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N5O4/c1-20(2)14-10-8-6-5-7-9-11-15-22-18-24(34)30-19-25(35)32-23(16-12-13-17-29)27(36)33-26(21(3)4)28(37)31-22/h20-23,26H,5-19,29H2,1-4H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36).
What are the key properties of 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 523.76 g/mol, XLogP of 2.91, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 78191940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).