2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate

C17H36N6O6 — CID 142056446

IUPAC2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate
SMILESNCCCCC(COC(N)=O)NC(=O)OCC(CCCCN)NC(=O)OCCN
InChIInChI=1S/C17H36N6O6/c18-7-3-1-5-13(11-28-15(21)24)23-17(26)29-12-14(6-2-4-8-19)22-16(25)27-10-9-20/h13-14H,1-12,18-20H2,(H2,21,24)(H,22,25)(H,23,26)
InChIKeyYOLLXMYHLPRXLG-UHFFFAOYSA-N
MW420.51 g/mol
LogP-0.51
Rot. Bonds16

About 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate

2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate (PubChem CID 142056446) has the molecular formula C17H36N6O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate.

Molecular Properties

Compound Name2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate
PubChem CID142056446
Molecular FormulaC17H36N6O6
Molecular Weight420.51 g/mol
Exact Mass420.27
IUPAC Name2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate
SMILESNCCCCC(COC(N)=O)NC(=O)OCC(CCCCN)NC(=O)OCCN
InChIInChI=1S/C17H36N6O6/c18-7-3-1-5-13(11-28-15(21)24)23-17(26)29-12-14(6-2-4-8-19)22-16(25)27-10-9-20/h13-14H,1-12,18-20H2,(H2,21,24)(H,22,25)(H,23,26)
InChIKeyYOLLXMYHLPRXLG-UHFFFAOYSA-N
XLogP-0.51
TPSA207.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate with MolForge

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Related Compounds

[(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513339
[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513294
[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513287
[6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate
CID 142056467
[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513292
[(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate
CID 142056457
[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate
CID 22095007
(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 22094998
(2R)-6-amino-2-(2-azidoethoxycarbonylamino)hexanoic acid
CID 156538701
9-aminononyl carbamate
CID 87884060
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
ethyl N-(1-methoxypentan-2-yl)carbamate
CID 64590516

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate?
The IUPAC name of 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate (CID 142056446) is 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate.
What is the SMILES notation for 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate?
The canonical SMILES for 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate is NCCCCC(COC(N)=O)NC(=O)OCC(CCCCN)NC(=O)OCCN.
What is the InChIKey of 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate?
The InChIKey is YOLLXMYHLPRXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N6O6/c18-7-3-1-5-13(11-28-15(21)24)23-17(26)29-12-14(6-2-4-8-19)22-16(25)27-10-9-20/h13-14H,1-12,18-20H2,(H2,21,24)(H,22,25)(H,23,26).
What are the key properties of 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate?
2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate has a molecular weight of 420.51 g/mol, XLogP of -0.51, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate is sourced from PubChem (CID 142056446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).