2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid

C24H39N7O5 — CID 10483110

IUPAC2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)c1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C24H39N7O5/c32-21(29-17-23(34)35)15-28-22(33)16-30-24(36)20-5-3-19(4-6-20)18-31-13-2-9-26-11-10-25-7-1-8-27-12-14-31/h3-6,25-27H,1-2,7-18H2,(H,28,33)(H,29,32)(H,30,36)(H,34,35)
InChIKeyHLLKUGGBORRXSO-UHFFFAOYSA-N
MW505.62 g/mol
LogP-1.90
Rot. Bonds9

About 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 10483110) has the molecular formula C24H39N7O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID10483110
Molecular FormulaC24H39N7O5
Molecular Weight505.62 g/mol
Exact Mass505.30
IUPAC Name2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)c1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C24H39N7O5/c32-21(29-17-23(34)35)15-28-22(33)16-30-24(36)20-5-3-19(4-6-20)18-31-13-2-9-26-11-10-25-7-1-8-27-12-14-31/h3-6,25-27H,1-2,7-18H2,(H,28,33)(H,29,32)(H,30,36)(H,34,35)
InChIKeyHLLKUGGBORRXSO-UHFFFAOYSA-N
XLogP-1.90
TPSA163.93 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 5-1.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
CID 87378452
nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate
CID 71676773
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide
CID 70834106
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
N-[2-oxo-2-[4-(piperidin-1-ylmethyl)anilino]ethyl]benzamide
CID 108761981
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 10483110) is 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNC(=O)c1ccc(CN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is HLLKUGGBORRXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O5/c32-21(29-17-23(34)35)15-28-22(33)16-30-24(36)20-5-3-19(4-6-20)18-31-13-2-9-26-11-10-25-7-1-8-27-12-14-31/h3-6,25-27H,1-2,7-18H2,(H,28,33)(H,29,32)(H,30,36)(H,34,35).
What are the key properties of 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 505.62 g/mol, XLogP of -1.90, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 10483110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).