calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium

C36H76CaN18O18Ti — CID 169088109

IUPACcalcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium
SMILESNC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)[O-].NC(=O)NCCC[C@H](N)C(=O)[O-].[Ca+2].[Ti]
InChIInChI=1S/6C6H13N3O3.Ca.Ti/c6*7-4(5(10)11)2-1-3-9-6(8)12;;/h6*4H,1-3,7H2,(H,10,11)(H3,8,9,12);;/q;;;;;;+2;/p-2/t6*4-;;/m000000../s1
InChIKeyJICKLAMJNPQFSM-HXBFWZBVSA-L
MW1137.06 g/mol
LogP-9.97
Rot. Bonds30

About calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium

calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium (PubChem CID 169088109) has the molecular formula C36H76CaN18O18Ti and a molecular weight of 1137.06 g/mol. Its IUPAC name is calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium.

Molecular Properties

Compound Namecalcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium
PubChem CID169088109
Molecular FormulaC36H76CaN18O18Ti
Molecular Weight1137.06 g/mol
Exact Mass1136.47
IUPAC Namecalcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium
SMILESNC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)[O-].NC(=O)NCCC[C@H](N)C(=O)[O-].[Ca+2].[Ti]
InChIInChI=1S/6C6H13N3O3.Ca.Ti/c6*7-4(5(10)11)2-1-3-9-6(8)12;;/h6*4H,1-3,7H2,(H,10,11)(H3,8,9,12);;/q;;;;;;+2;/p-2/t6*4-;;/m000000../s1
InChIKeyJICKLAMJNPQFSM-HXBFWZBVSA-L
XLogP-9.97
TPSA716.30 Ų
H-Bond Donors22
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.06
LogP ≤ 5-9.97
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
N-[(4S)-4-amino-4-carboxybutyl]carbamate
CID 153456088
bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid
CID 46189968
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
CID 90459681
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(2S)-2-amino-5-(carbamoylcarbamoylamino)pentanoic acid
CID 101417077
(4-amino-5-oxohexyl)urea;ethane
CID 145237808
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 88741926
2-amino-5-(carbamoylamino)-5,5-dideuteriopentanoic acid
CID 46932128
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 122669620

Frequently Asked Questions

What is the IUPAC name of calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium?
The IUPAC name of calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium (CID 169088109) is calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium.
What is the SMILES notation for calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium?
The canonical SMILES for calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium is NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)[O-].NC(=O)NCCC[C@H](N)C(=O)[O-].[Ca+2].[Ti].
What is the InChIKey of calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium?
The InChIKey is JICKLAMJNPQFSM-HXBFWZBVSA-L. The full InChI is InChI=1S/6C6H13N3O3.Ca.Ti/c6*7-4(5(10)11)2-1-3-9-6(8)12;;/h6*4H,1-3,7H2,(H,10,11)(H3,8,9,12);;/q;;;;;;+2;/p-2/t6*4-;;/m000000../s1.
What are the key properties of calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium?
calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium has a molecular weight of 1137.06 g/mol, XLogP of -9.97, 30 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium is sourced from PubChem (CID 169088109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).