2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid

C32H54N4O12 — CID 158670083

IUPAC2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid
SMILESCCCCCC(CN(COC=O)[C@@H]1CCCC[C@H]1N(COC=O)COC=O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C32H54N4O12/c1-2-3-4-9-25(14-33(16-30(40)41)26-10-5-6-11-27(26)34(17-31(42)43)18-32(44)45)15-35(19-46-22-37)28-12-7-8-13-29(28)36(20-47-23-38)21-48-24-39/h22-29H,2-21H2,1H3,(H,40,41)(H,42,43)(H,44,45)/t25?,26-,27-,28+,29+/m0/s1
InChIKeyBGCXYIARUSDRBG-FAJFXTHDSA-N
MW686.80 g/mol
LogP1.66
Rot. Bonds27

About 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid

2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid (PubChem CID 158670083) has the molecular formula C32H54N4O12 and a molecular weight of 686.80 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid
PubChem CID158670083
Molecular FormulaC32H54N4O12
Molecular Weight686.80 g/mol
Exact Mass686.37
IUPAC Name2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid
SMILESCCCCCC(CN(COC=O)[C@@H]1CCCC[C@H]1N(COC=O)COC=O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C32H54N4O12/c1-2-3-4-9-25(14-33(16-30(40)41)26-10-5-6-11-27(26)34(17-31(42)43)18-32(44)45)15-35(19-46-22-37)28-12-7-8-13-29(28)36(20-47-23-38)21-48-24-39/h22-29H,2-21H2,1H3,(H,40,41)(H,42,43)(H,44,45)/t25?,26-,27-,28+,29+/m0/s1
InChIKeyBGCXYIARUSDRBG-FAJFXTHDSA-N
XLogP1.66
TPSA203.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclohexyl(formyloxymethyl)amino]acetic acid;methane;propane
CID 158576303
2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 23594176
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 158574891
2-[[2-[2-methylprop-2-enyl(2-oxopropyl)amino]cyclohexyl]-pentylamino]acetic acid
CID 156726710
2-[[(1S,2S)-2-butoxycyclopentyl]-(carboxymethyl)amino]acetic acid
CID 118026795
2-[cyclopentyl(nonyl)amino]acetic acid
CID 60835084
2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid
CID 155763610
3-[bis(carboxymethyl)amino]-4-[carboxymethyl-[2-(dimethylamino)cyclohexyl]amino]butanoic acid
CID 134194833
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid (CID 158670083) is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid is CCCCCC(CN(COC=O)[C@@H]1CCCC[C@H]1N(COC=O)COC=O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid?
The InChIKey is BGCXYIARUSDRBG-FAJFXTHDSA-N. The full InChI is InChI=1S/C32H54N4O12/c1-2-3-4-9-25(14-33(16-30(40)41)26-10-5-6-11-27(26)34(17-31(42)43)18-32(44)45)15-35(19-46-22-37)28-12-7-8-13-29(28)36(20-47-23-38)21-48-24-39/h22-29H,2-21H2,1H3,(H,40,41)(H,42,43)(H,44,45)/t25?,26-,27-,28+,29+/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid?
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid has a molecular weight of 686.80 g/mol, XLogP of 1.66, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid is sourced from PubChem (CID 158670083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).