(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate

C19H39N7O6 — CID 22094998

IUPAC(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESNCCCCC(COC(N)=O)NC(=O)CN(CCCCN)C(=O)OCC(N)CCC(N)=O
InChIInChI=1S/C19H39N7O6/c20-8-2-1-5-15(13-31-18(24)29)25-17(28)11-26(10-4-3-9-21)19(30)32-12-14(22)6-7-16(23)27/h14-15H,1-13,20-22H2,(H2,23,27)(H2,24,29)(H,25,28)
InChIKeyHATMKPUAJGCBPD-UHFFFAOYSA-N
MW461.56 g/mol
LogP-1.53
Rot. Bonds18

About (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate

(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 22094998) has the molecular formula C19H39N7O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID22094998
Molecular FormulaC19H39N7O6
Molecular Weight461.56 g/mol
Exact Mass461.30
IUPAC Name(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESNCCCCC(COC(N)=O)NC(=O)CN(CCCCN)C(=O)OCC(N)CCC(N)=O
InChIInChI=1S/C19H39N7O6/c20-8-2-1-5-15(13-31-18(24)29)25-17(28)11-26(10-4-3-9-21)19(30)32-12-14(22)6-7-16(23)27/h14-15H,1-13,20-22H2,(H2,23,27)(H2,24,29)(H,25,28)
InChIKeyHATMKPUAJGCBPD-UHFFFAOYSA-N
XLogP-1.53
TPSA232.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 5-1.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513373
[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate
CID 22095007
[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513306
[2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate
CID 142056421
[(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-[[(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
2-aminoethyl N-[6-amino-1-[(6-amino-1-carbamoyloxyhexan-2-yl)carbamoyloxy]hexan-2-yl]carbamate
CID 142056446
[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513292

Frequently Asked Questions

What is the IUPAC name of (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate (CID 22094998) is (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate is NCCCCC(COC(N)=O)NC(=O)CN(CCCCN)C(=O)OCC(N)CCC(N)=O.
What is the InChIKey of (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is HATMKPUAJGCBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N7O6/c20-8-2-1-5-15(13-31-18(24)29)25-17(28)11-26(10-4-3-9-21)19(30)32-12-14(22)6-7-16(23)27/h14-15H,1-13,20-22H2,(H2,23,27)(H2,24,29)(H,25,28).
What are the key properties of (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate?
(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 461.56 g/mol, XLogP of -1.53, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 22094998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).