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

C31H50N6O13 — CID 167678704

IUPAC2-[[(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
SMILESCC(=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/C31H50N6O13/c1-20(38)12-34(15-27(41)42)21-6-2-3-7-22(21)35(16-28(43)44)13-25(39)32-10-11-33-26(40)14-36(17-29(45)46)23-8-4-5-9-24(23)37(18-30(47)48)19-31(49)50/h21-24H,2-19H2,1H3,(H,32,39)(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23-,24-/m1/s1
InChIKeyYCRSGEAOVFVFCJ-MOUTVQLLSA-N
MW714.77 g/mol
LogP-1.94
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]-(2-oxopropyl)amino]acetic acid

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 (PubChem CID 167678704) has the molecular formula C31H50N6O13 and a molecular weight of 714.77 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]-(2-oxopropyl)amino]acetic acid.

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]-(2-oxopropyl)amino]acetic acid
PubChem CID167678704
Molecular FormulaC31H50N6O13
Molecular Weight714.77 g/mol
Exact Mass714.34
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]-(2-oxopropyl)amino]acetic acid
SMILESCC(=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/C31H50N6O13/c1-20(38)12-34(15-27(41)42)21-6-2-3-7-22(21)35(16-28(43)44)13-25(39)32-10-11-33-26(40)14-36(17-29(45)46)23-8-4-5-9-24(23)37(18-30(47)48)19-31(49)50/h21-24H,2-19H2,1H3,(H,32,39)(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23-,24-/m1/s1
InChIKeyYCRSGEAOVFVFCJ-MOUTVQLLSA-N
XLogP-1.94
TPSA274.73 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 5-1.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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]-(2-oxopropyl)amino]acetic acid 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]-(carboxylatomethyl)amino]acetate
CID 163761702
2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 22853584
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
2-[cyclopentyl-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60833171
2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid
CID 156726710
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
2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 23594176
2-[carboxymethyl-[2-[2,2-dimethylpropyl(ethyl)amino]cyclohexyl]amino]acetic acid
CID 58038728
1-[[2-[bis(2-oxopropyl)amino]cyclohexyl]-[2-[bis(2-oxopropyl)amino]propyl]amino]propan-2-one
CID 59227289
2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 166074882
3-[cyclohexyl(2-oxopropyl)amino]propanoic acid
CID 82329101

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]-(2-oxopropyl)amino]acetic acid?
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]-(2-oxopropyl)amino]acetic acid (CID 167678704) 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]-(2-oxopropyl)amino]acetic acid.
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]-(2-oxopropyl)amino]acetic acid?
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]-(2-oxopropyl)amino]acetic acid is CC(=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]-(2-oxopropyl)amino]acetic acid?
The InChIKey is YCRSGEAOVFVFCJ-MOUTVQLLSA-N. The full InChI is InChI=1S/C31H50N6O13/c1-20(38)12-34(15-27(41)42)21-6-2-3-7-22(21)35(16-28(43)44)13-25(39)32-10-11-33-26(40)14-36(17-29(45)46)23-8-4-5-9-24(23)37(18-30(47)48)19-31(49)50/h21-24H,2-19H2,1H3,(H,32,39)(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23-,24-/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]-(2-oxopropyl)amino]acetic acid?
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 has a molecular weight of 714.77 g/mol, XLogP of -1.94, 23 rotatable bonds, 7 hydrogen bond donors, and 12 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]-(2-oxopropyl)amino]acetic acid is sourced from PubChem (CID 167678704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).