[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate

C19H40N6O5 — CID 513306

IUPAC[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate
SMILESNCCCC[C@@H](COC(=O)O)NC(=O)CN(CCCCN)C(=O)[C@H](N)CCCCN
InChIInChI=1S/C19H40N6O5/c20-9-3-1-7-15(14-30-19(28)29)24-17(26)13-25(12-6-5-11-22)18(27)16(23)8-2-4-10-21/h15-16H,1-14,20-23H2,(H,24,26)(H,28,29)/t15-,16+/m0/s1
InChIKeyDQRDNKCEIWQHLC-JKSUJKDBSA-N
MW432.57 g/mol
LogP-0.68
Rot. Bonds18

About [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate

[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate (PubChem CID 513306) has the molecular formula C19H40N6O5 and a molecular weight of 432.57 g/mol. Its IUPAC name is [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate
PubChem CID513306
Molecular FormulaC19H40N6O5
Molecular Weight432.57 g/mol
Exact Mass432.31
IUPAC Name[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate
SMILESNCCCC[C@@H](COC(=O)O)NC(=O)CN(CCCCN)C(=O)[C@H](N)CCCCN
InChIInChI=1S/C19H40N6O5/c20-9-3-1-7-15(14-30-19(28)29)24-17(26)13-25(12-6-5-11-22)18(27)16(23)8-2-4-10-21/h15-16H,1-14,20-23H2,(H,24,26)(H,28,29)/t15-,16+/m0/s1
InChIKeyDQRDNKCEIWQHLC-JKSUJKDBSA-N
XLogP-0.68
TPSA200.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate with MolForge

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Related Compounds

[(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513307
[(2S)-6-amino-2-[[2-[[2-(4-aminobutylamino)acetyl]-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513327
[(2R)-6-amino-2-[[2-[5-aminopentyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513361
[(2S)-6-amino-2-[[2-[[2-(4-aminobutylamino)acetyl]-(5-aminopentyl)amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513318
[(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513373
(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 22094998
[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513287
[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate
CID 22095007
[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513294
[(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513339
[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513292
[6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate
CID 142056467

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate?
The IUPAC name of [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate (CID 513306) is [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate.
What is the SMILES notation for [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate?
The canonical SMILES for [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate is NCCCC[C@@H](COC(=O)O)NC(=O)CN(CCCCN)C(=O)[C@H](N)CCCCN.
What is the InChIKey of [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate?
The InChIKey is DQRDNKCEIWQHLC-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H40N6O5/c20-9-3-1-7-15(14-30-19(28)29)24-17(26)13-25(12-6-5-11-22)18(27)16(23)8-2-4-10-21/h15-16H,1-14,20-23H2,(H,24,26)(H,28,29)/t15-,16+/m0/s1.
What are the key properties of [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate?
[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate has a molecular weight of 432.57 g/mol, XLogP of -0.68, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate is sourced from PubChem (CID 513306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).