aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)

C43H50N8O26Y2 — CID 162226365

IUPACaminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)
SMILESNCO[N+](=O)[O-].NCO[N+](=O)[O-].O=C(O)CC(COC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)CCC(COC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y]
InChIInChI=1S/C21H21NO7.C20H19NO7.2CH4N2O3.2HNO3.2Y/c23-19(24)10-9-13(11-29-21(26)27)22-20(25)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;22-18(23)9-12(10-28-20(25)26)21-19(24)27-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;2*2-1-6-3(4)5;2*2-1(3)4;;/h1-8,13,18H,9-12H2,(H,22,25)(H,23,24)(H,26,27);1-8,12,17H,9-11H2,(H,21,24)(H,22,23)(H,25,26);2*1-2H2;2*(H,2,3,4);;
InChIKeyMIAWLPJEVWSSOG-UHFFFAOYSA-N
MW1272.71 g/mol
LogP4.04
Rot. Bonds19

About aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)

aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium) (PubChem CID 162226365) has the molecular formula C43H50N8O26Y2 and a molecular weight of 1272.71 g/mol. Its IUPAC name is aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium).

Molecular Properties

Compound Nameaminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)
PubChem CID162226365
Molecular FormulaC43H50N8O26Y2
Molecular Weight1272.71 g/mol
Exact Mass1272.10
IUPAC Nameaminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)
SMILESNCO[N+](=O)[O-].NCO[N+](=O)[O-].O=C(O)CC(COC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)CCC(COC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y]
InChIInChI=1S/C21H21NO7.C20H19NO7.2CH4N2O3.2HNO3.2Y/c23-19(24)10-9-13(11-29-21(26)27)22-20(25)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;22-18(23)9-12(10-28-20(25)26)21-19(24)27-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;2*2-1-6-3(4)5;2*2-1(3)4;;/h1-8,13,18H,9-12H2,(H,22,25)(H,23,24)(H,26,27);1-8,12,17H,9-11H2,(H,21,24)(H,22,23)(H,25,26);2*1-2H2;2*(H,2,3,4);;
InChIKeyMIAWLPJEVWSSOG-UHFFFAOYSA-N
XLogP4.04
TPSA527.84 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.71
LogP ≤ 54.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium) with MolForge

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Related Compounds

(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
[4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azanide;nitric acid;yttrium
CID 58164976
[4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azanide;[3-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]azanide;hydroxymethyl nitrate;bis(nitric acid);bis(yttrium)
CID 157295567
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(3-methylcyclohexyl)pentanoic acid
CID 103695951

Frequently Asked Questions

What is the IUPAC name of aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)?
The IUPAC name of aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium) (CID 162226365) is aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium).
What is the SMILES notation for aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)?
The canonical SMILES for aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium) is NCO[N+](=O)[O-].NCO[N+](=O)[O-].O=C(O)CC(COC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)CCC(COC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.O=[N+]([O-])O.O=[N+]([O-])O.[Y].[Y].
What is the InChIKey of aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)?
The InChIKey is MIAWLPJEVWSSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7.C20H19NO7.2CH4N2O3.2HNO3.2Y/c23-19(24)10-9-13(11-29-21(26)27)22-20(25)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;22-18(23)9-12(10-28-20(25)26)21-19(24)27-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;2*2-1-6-3(4)5;2*2-1(3)4;;/h1-8,13,18H,9-12H2,(H,22,25)(H,23,24)(H,26,27);1-8,12,17H,9-11H2,(H,21,24)(H,22,23)(H,25,26);2*1-2H2;2*(H,2,3,4);;.
What are the key properties of aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium)?
aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium) has a molecular weight of 1272.71 g/mol, XLogP of 4.04, 19 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl nitrate;4-carboxyoxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;5-carboxyoxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;bis(nitric acid);bis(yttrium) is sourced from PubChem (CID 162226365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).