[6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate

C16H34N6O5 — CID 142056467

IUPAC[6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate
SMILESNCCCCC(COC(=O)NCCOC(N)=O)NC(=O)C(N)CCCCN
InChIInChI=1S/C16H34N6O5/c17-7-3-1-5-12(22-14(23)13(19)6-2-4-8-18)11-27-16(25)21-9-10-26-15(20)24/h12-13H,1-11,17-19H2,(H2,20,24)(H,21,25)(H,22,23)
InChIKeyOOSUKDCSXVDPQM-UHFFFAOYSA-N
MW390.49 g/mol
LogP-1.12
Rot. Bonds15

About [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate

[6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate (PubChem CID 142056467) has the molecular formula C16H34N6O5 and a molecular weight of 390.49 g/mol. Its IUPAC name is [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate.

Molecular Properties

Compound Name[6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate
PubChem CID142056467
Molecular FormulaC16H34N6O5
Molecular Weight390.49 g/mol
Exact Mass390.26
IUPAC Name[6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate
SMILESNCCCCC(COC(=O)NCCOC(N)=O)NC(=O)C(N)CCCCN
InChIInChI=1S/C16H34N6O5/c17-7-3-1-5-12(22-14(23)13(19)6-2-4-8-18)11-27-16(25)21-9-10-26-15(20)24/h12-13H,1-11,17-19H2,(H2,20,24)(H,21,25)(H,22,23)
InChIKeyOOSUKDCSXVDPQM-UHFFFAOYSA-N
XLogP-1.12
TPSA197.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513287
2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate
CID 142056446
[(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)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18218223
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 25142509
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate?
The IUPAC name of [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate (CID 142056467) is [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate.
What is the SMILES notation for [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate?
The canonical SMILES for [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate is NCCCCC(COC(=O)NCCOC(N)=O)NC(=O)C(N)CCCCN.
What is the InChIKey of [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate?
The InChIKey is OOSUKDCSXVDPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N6O5/c17-7-3-1-5-12(22-14(23)13(19)6-2-4-8-18)11-27-16(25)21-9-10-26-15(20)24/h12-13H,1-11,17-19H2,(H2,20,24)(H,21,25)(H,22,23).
What are the key properties of [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate?
[6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate has a molecular weight of 390.49 g/mol, XLogP of -1.12, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-(2,6-diaminohexanoylamino)hexyl] N-(2-carbamoyloxyethyl)carbamate is sourced from PubChem (CID 142056467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).