2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate

C30H46N6O14-2 — CID 163761702

IUPAC2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)NCCNC(=O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C30H48N6O14/c37-23(11-33(13-25(39)40)19-5-1-3-7-21(19)35(15-27(43)44)16-28(45)46)31-9-10-32-24(38)12-34(14-26(41)42)20-6-2-4-8-22(20)36(17-29(47)48)18-30(49)50/h19-22H,1-18H2,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/p-2/t19-,20-,21-,22-/m1/s1
InChIKeyLYSLSDRKMBKPMZ-GXRSIYKFSA-L
MW714.73 g/mol
LogP-5.11
Rot. Bonds23

About 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate

2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate (PubChem CID 163761702) has the molecular formula C30H46N6O14-2 and a molecular weight of 714.73 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
PubChem CID163761702
Molecular FormulaC30H46N6O14-2
Molecular Weight714.73 g/mol
Exact Mass714.31
IUPAC Name2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)NCCNC(=O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C30H48N6O14/c37-23(11-33(13-25(39)40)19-5-1-3-7-21(19)35(15-27(43)44)16-28(45)46)31-9-10-32-24(38)12-34(14-26(41)42)20-6-2-4-8-22(20)36(17-29(47)48)18-30(49)50/h19-22H,1-18H2,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/p-2/t19-,20-,21-,22-/m1/s1
InChIKeyLYSLSDRKMBKPMZ-GXRSIYKFSA-L
XLogP-5.11
TPSA300.62 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.73
LogP ≤ 5-5.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate with MolForge

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Related Compounds

2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(2-oxopropyl)amino]acetic acid
CID 167678704
2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 22853584
2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate
CID 167699743
2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate
CID 167666635
tetrasodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
CID 10455576
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 23594176
2-[cyclopentyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60833171
2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 166074882
2-[cyclopentyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]acetic acid
CID 60833985
3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
CID 19806436
2-[carboxymethyl-[2-[2,2-dimethylpropyl(ethyl)amino]cyclohexyl]amino]acetic acid
CID 58038728

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate?
The IUPAC name of 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate (CID 163761702) is 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate.
What is the SMILES notation for 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate?
The canonical SMILES for 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate is O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)NCCNC(=O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate?
The InChIKey is LYSLSDRKMBKPMZ-GXRSIYKFSA-L. The full InChI is InChI=1S/C30H48N6O14/c37-23(11-33(13-25(39)40)19-5-1-3-7-21(19)35(15-27(43)44)16-28(45)46)31-9-10-32-24(38)12-34(14-26(41)42)20-6-2-4-8-22(20)36(17-29(47)48)18-30(49)50/h19-22H,1-18H2,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/p-2/t19-,20-,21-,22-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate?
2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate has a molecular weight of 714.73 g/mol, XLogP of -5.11, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 163761702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).