5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C22H39N5O9 — CID 129093125

IUPAC5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCC(C)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H39N5O9/c1-16(2)23-18(28)4-3-17(22(35)36)27-11-9-25(14-20(31)32)7-5-24(13-19(29)30)6-8-26(10-12-27)15-21(33)34/h16-17H,3-15H2,1-2H3,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyQQMKTSNZLREWSC-UHFFFAOYSA-N
MW517.58 g/mol
LogP-1.78
Rot. Bonds12

About 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 129093125) has the molecular formula C22H39N5O9 and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID129093125
Molecular FormulaC22H39N5O9
Molecular Weight517.58 g/mol
Exact Mass517.27
IUPAC Name5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCC(C)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H39N5O9/c1-16(2)23-18(28)4-3-17(22(35)36)27-11-9-25(14-20(31)32)7-5-24(13-19(29)30)6-8-26(10-12-27)15-21(33)34/h16-17H,3-15H2,1-2H3,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyQQMKTSNZLREWSC-UHFFFAOYSA-N
XLogP-1.78
TPSA191.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134194822
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-(propan-2-ylamino)pentanoic acid;2-[11-(carboxymethyl)-13-(2-methylpropyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 163850411
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid
CID 164874681
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
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
5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424
2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium
CID 155716047
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 129093125) is 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CC(C)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is QQMKTSNZLREWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O9/c1-16(2)23-18(28)4-3-17(22(35)36)27-11-9-25(14-20(31)32)7-5-24(13-19(29)30)6-8-26(10-12-27)15-21(33)34/h16-17H,3-15H2,1-2H3,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 517.58 g/mol, XLogP of -1.78, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 129093125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).