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

C60H110N12O19 — CID 163850411

IUPAC2-[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
SMILESCC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1.CC(C)CC1CN2CCN(CCCN(CC(=O)O)CC2)CCN(CC(=O)O)C1.CC(C)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H40N4O8.C20H38N4O4.C18H32N4O7/c1-17(2)10-18-11-25(15-21(31)32)8-6-23(13-19(27)28)4-3-5-24(14-20(29)30)7-9-26(12-18)16-22(33)34;1-17(2)12-18-13-23-8-6-21(7-11-24(14-18)16-20(27)28)4-3-5-22(9-10-23)15-19(25)26;1-13(2)19-15(23)4-3-14(18(28)29)22-9-7-20(11-16(24)25)5-6-21(8-10-22)12-17(26)27/h17-18H,3-16H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);13-14H,3-12H2,1-2H3,(H,19,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyOTWQJWBBKDSUJF-UHFFFAOYSA-N
MW1303.60 g/mol
LogP-1.12
Rot. Bonds26

About 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

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 (PubChem CID 163850411) has the molecular formula C60H110N12O19 and a molecular weight of 1303.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163850411
Molecular FormulaC60H110N12O19
Molecular Weight1303.60 g/mol
Exact Mass1302.80
IUPAC Name2-[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
SMILESCC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1.CC(C)CC1CN2CCN(CCCN(CC(=O)O)CC2)CCN(CC(=O)O)C1.CC(C)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H40N4O8.C20H38N4O4.C18H32N4O7/c1-17(2)10-18-11-25(15-21(31)32)8-6-23(13-19(27)28)4-3-5-24(14-20(29)30)7-9-26(12-18)16-22(33)34;1-17(2)12-18-13-23-8-6-21(7-11-24(14-18)16-20(27)28)4-3-5-22(9-10-23)15-19(25)26;1-13(2)19-15(23)4-3-14(18(28)29)22-9-7-20(11-16(24)25)5-6-21(8-10-22)12-17(26)27/h17-18H,3-16H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);13-14H,3-12H2,1-2H3,(H,19,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyOTWQJWBBKDSUJF-UHFFFAOYSA-N
XLogP-1.12
TPSA400.44 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.60
LogP ≤ 5-1.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 129117851
(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
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;hexakis(carbon dioxide);2-[[1-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]-4-methylpentan-2-yl]-ethylamino]acetic acid;2-[[1-[carboxymethyl-[2-(dimethylamino)ethyl]amino]-4-methylpentan-2-yl]-ethylamino]acetic acid;2-[11-(carboxymethyl)-13-(2-methylpropyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;2-[2-[methyl-[2-[methyl-(2-oxo-2-propan-2-yloxyethyl)amino]ethyl]amino]ethyl-(2-oxo-2-propan-2-yloxyethyl)amino]acetic acid;2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 158973747
(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-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1.CC(C)CC1CN2CCN(CCCN(CC(=O)O)CC2)CCN(CC(=O)O)C1.CC(C)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is OTWQJWBBKDSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O8.C20H38N4O4.C18H32N4O7/c1-17(2)10-18-11-25(15-21(31)32)8-6-23(13-19(27)28)4-3-5-24(14-20(29)30)7-9-26(12-18)16-22(33)34;1-17(2)12-18-13-23-8-6-21(7-11-24(14-18)16-20(27)28)4-3-5-22(9-10-23)15-19(25)26;1-13(2)19-15(23)4-3-14(18(28)29)22-9-7-20(11-16(24)25)5-6-21(8-10-22)12-17(26)27/h17-18H,3-16H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34);17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);13-14H,3-12H2,1-2H3,(H,19,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 1303.60 g/mol, XLogP of -1.12, 26 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163850411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).