2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid

C27H46N4O9 — CID 58731525

IUPAC2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)N1CCN(C)CCN(C(CCC(C)=O)C(=O)O)CCN(C(CCC(C)=O)C(=O)O)CC1
InChIInChI=1S/C27H46N4O9/c1-19(32)5-8-22(25(35)36)29-13-11-28(4)12-14-30(23(26(37)38)9-6-20(2)33)16-18-31(17-15-29)24(27(39)40)10-7-21(3)34/h22-24H,5-18H2,1-4H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyMLTRQJSUIXTNIU-UHFFFAOYSA-N
MW570.68 g/mol
LogP0.31
Rot. Bonds15

About 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid

2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid (PubChem CID 58731525) has the molecular formula C27H46N4O9 and a molecular weight of 570.68 g/mol. Its IUPAC name is 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
PubChem CID58731525
Molecular FormulaC27H46N4O9
Molecular Weight570.68 g/mol
Exact Mass570.33
IUPAC Name2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)N1CCN(C)CCN(C(CCC(C)=O)C(=O)O)CCN(C(CCC(C)=O)C(=O)O)CC1
InChIInChI=1S/C27H46N4O9/c1-19(32)5-8-22(25(35)36)29-13-11-28(4)12-14-30(23(26(37)38)9-6-20(2)33)16-18-31(17-15-29)24(27(39)40)10-7-21(3)34/h22-24H,5-18H2,1-4H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyMLTRQJSUIXTNIU-UHFFFAOYSA-N
XLogP0.31
TPSA176.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052
4-(1-carboxy-4-oxobutyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
CID 177187676
3-(4-methylpiperazin-1-yl)pentan-2-one
CID 173103294
2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
CID 140600194
2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
CID 10904172
2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
CID 146978784
(12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid
CID 158011880
2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 23528355

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The IUPAC name of 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid (CID 58731525) is 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid.
What is the SMILES notation for 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The canonical SMILES for 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid is CC(=O)CCC(C(=O)O)N1CCN(C)CCN(C(CCC(C)=O)C(=O)O)CCN(C(CCC(C)=O)C(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The InChIKey is MLTRQJSUIXTNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O9/c1-19(32)5-8-22(25(35)36)29-13-11-28(4)12-14-30(23(26(37)38)9-6-20(2)33)16-18-31(17-15-29)24(27(39)40)10-7-21(3)34/h22-24H,5-18H2,1-4H3,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid has a molecular weight of 570.68 g/mol, XLogP of 0.31, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid is sourced from PubChem (CID 58731525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).