4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

C25H37N7O12-4 — CID 163748038

IUPAC4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
SMILESO=C([O-])CCC(=O)CN1CCN(CC(=O)NCC(=O)[O-])CCN(CC(=O)NCC(=O)[O-])CCN(CC(=O)NCC(=O)[O-])CC1
InChIInChI=1S/C25H41N7O12/c33-18(1-2-22(37)38)14-29-3-5-30(15-19(34)26-11-23(39)40)7-9-32(17-21(36)28-13-25(43)44)10-8-31(6-4-29)16-20(35)27-12-24(41)42/h1-17H2,(H,26,34)(H,27,35)(H,28,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-4
InChIKeyLNPGUGURSYVDSL-UHFFFAOYSA-J
MW627.61 g/mol
LogP-10.09
Rot. Bonds17

About 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 163748038) has the molecular formula C25H37N7O12-4 and a molecular weight of 627.61 g/mol. Its IUPAC name is 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

Compound Name4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
PubChem CID163748038
Molecular FormulaC25H37N7O12-4
Molecular Weight627.61 g/mol
Exact Mass627.25
IUPAC Name4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
SMILESO=C([O-])CCC(=O)CN1CCN(CC(=O)NCC(=O)[O-])CCN(CC(=O)NCC(=O)[O-])CCN(CC(=O)NCC(=O)[O-])CC1
InChIInChI=1S/C25H41N7O12/c33-18(1-2-22(37)38)14-29-3-5-30(15-19(34)26-11-23(39)40)7-9-32(17-21(36)28-13-25(43)44)10-8-31(6-4-29)16-20(35)27-12-24(41)42/h1-17H2,(H,26,34)(H,27,35)(H,28,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-4
InChIKeyLNPGUGURSYVDSL-UHFFFAOYSA-J
XLogP-10.09
TPSA277.85 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 5-10.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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Related Compounds

2-[4-[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium(3+)
CID 46194238
2-[4-[5,5-bis[[[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]-6-[[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-oxohexyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tetrakis(gadolinium(3+))
CID 159526033
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
2-[4-[2-(ethylamino)-2-oxoethyl]-7-(2-oxopentyl)-1,4,7-triazonan-1-yl]acetic acid;methanethiolate;vanadium(2+)
CID 171804479
1-(aziridin-1-yl)-4-(methylamino)butan-2-one
CID 59135530
4-oxoheptanedioate
CID 6995280
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide
CID 159982769
2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 139198513
trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)
CID 157387522
6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 122205584

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The IUPAC name of 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 163748038) is 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.
What is the SMILES notation for 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The canonical SMILES for 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is O=C([O-])CCC(=O)CN1CCN(CC(=O)NCC(=O)[O-])CCN(CC(=O)NCC(=O)[O-])CCN(CC(=O)NCC(=O)[O-])CC1.
What is the InChIKey of 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The InChIKey is LNPGUGURSYVDSL-UHFFFAOYSA-J. The full InChI is InChI=1S/C25H41N7O12/c33-18(1-2-22(37)38)14-29-3-5-30(15-19(34)26-11-23(39)40)7-9-32(17-21(36)28-13-25(43)44)10-8-31(6-4-29)16-20(35)27-12-24(41)42/h1-17H2,(H,26,34)(H,27,35)(H,28,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-4.
What are the key properties of 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 627.61 g/mol, XLogP of -10.09, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 163748038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).