5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid

C22H42N6O6 — CID 46219136

IUPAC5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid
SMILESCC1(NC(=O)CCCC(=O)O)CNCCNCC(C)(NC(=O)CCCC(=O)O)CNCCNC1
InChIInChI=1S/C22H42N6O6/c1-21(27-17(29)5-3-7-19(31)32)13-23-9-11-25-15-22(2,16-26-12-10-24-14-21)28-18(30)6-4-8-20(33)34/h23-26H,3-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyIEJZAPADADCMMR-UHFFFAOYSA-N
MW486.61 g/mol
LogP-1.38
Rot. Bonds10

About 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid

5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid (PubChem CID 46219136) has the molecular formula C22H42N6O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid
PubChem CID46219136
Molecular FormulaC22H42N6O6
Molecular Weight486.61 g/mol
Exact Mass486.32
IUPAC Name5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid
SMILESCC1(NC(=O)CCCC(=O)O)CNCCNCC(C)(NC(=O)CCCC(=O)O)CNCCNC1
InChIInChI=1S/C22H42N6O6/c1-21(27-17(29)5-3-7-19(31)32)13-23-9-11-25-15-22(2,16-26-12-10-24-14-21)28-18(30)6-4-8-20(33)34/h23-26H,3-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyIEJZAPADADCMMR-UHFFFAOYSA-N
XLogP-1.38
TPSA180.92 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 5-1.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid (CID 46219136) is 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid is CC1(NC(=O)CCCC(=O)O)CNCCNCC(C)(NC(=O)CCCC(=O)O)CNCCNC1.
What is the InChIKey of 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid?
The InChIKey is IEJZAPADADCMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O6/c1-21(27-17(29)5-3-7-19(31)32)13-23-9-11-25-15-22(2,16-26-12-10-24-14-21)28-18(30)6-4-8-20(33)34/h23-26H,3-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid?
5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid has a molecular weight of 486.61 g/mol, XLogP of -1.38, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46219136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).