2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

C18H34N4O5 — CID 155715635

IUPAC2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)CCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H34N4O5/c1-15(2)4-3-5-19-16(23)12-20-6-8-21(13-17(24)25)10-11-22(9-7-20)14-18(26)27/h15H,3-14H2,1-2H3,(H,19,23)(H,24,25)(H,26,27)
InChIKeyDJBVCNOACOAXDU-UHFFFAOYSA-N
MW386.49 g/mol
LogP-0.37
Rot. Bonds10

About 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 155715635) has the molecular formula C18H34N4O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID155715635
Molecular FormulaC18H34N4O5
Molecular Weight386.49 g/mol
Exact Mass386.25
IUPAC Name2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)CCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H34N4O5/c1-15(2)4-3-5-19-16(23)12-20-6-8-21(13-17(24)25)10-11-22(9-7-20)14-18(26)27/h15H,3-14H2,1-2H3,(H,19,23)(H,24,25)(H,26,27)
InChIKeyDJBVCNOACOAXDU-UHFFFAOYSA-N
XLogP-0.37
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757938
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632161
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177167023
2-[4,7-bis(carboxymethyl)-10-[2-[3-(methylamino)propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159956923
(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 177035728
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386
2-[4,7-bis(carboxymethyl)-10-[2-[[4-(4-methylpentylcarbamoyl)cyclohexyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639916
2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177167111
N-(4-methylpentyl)-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 171640050
2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171804018
2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane
CID 166167811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 155715635) is 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is CC(C)CCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is DJBVCNOACOAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O5/c1-15(2)4-3-5-19-16(23)12-20-6-8-21(13-17(24)25)10-11-22(9-7-20)14-18(26)27/h15H,3-14H2,1-2H3,(H,19,23)(H,24,25)(H,26,27).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 386.49 g/mol, XLogP of -0.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 155715635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).