[2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate

C19H40N8O5 — CID 142056421

IUPAC[2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate
SMILESNCCCCCCCN(CC(=O)NCCOC(N)=O)C(=O)OCC(N)CCCN=C(N)N
InChIInChI=1S/C19H40N8O5/c20-8-4-2-1-3-5-11-27(13-16(28)25-10-12-31-18(24)29)19(30)32-14-15(21)7-6-9-26-17(22)23/h15H,1-14,20-21H2,(H2,24,29)(H,25,28)(H4,22,23,26)
InChIKeySCBUTVYJBAOYGN-UHFFFAOYSA-N
MW460.58 g/mol
LogP-1.07
Rot. Bonds18

About [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate

[2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate (PubChem CID 142056421) has the molecular formula C19H40N8O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate
PubChem CID142056421
Molecular FormulaC19H40N8O5
Molecular Weight460.58 g/mol
Exact Mass460.31
IUPAC Name[2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate
SMILESNCCCCCCCN(CC(=O)NCCOC(N)=O)C(=O)OCC(N)CCCN=C(N)N
InChIInChI=1S/C19H40N8O5/c20-8-4-2-1-3-5-11-27(13-16(28)25-10-12-31-18(24)29)19(30)32-14-15(21)7-6-9-26-17(22)23/h15H,1-14,20-21H2,(H2,24,29)(H,25,28)(H4,22,23,26)
InChIKeySCBUTVYJBAOYGN-UHFFFAOYSA-N
XLogP-1.07
TPSA227.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 5-1.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
2-[[2-[(2-aminoacetyl)-(5-aminopentyl)amino]acetyl]amino]ethyl carbamate
CID 142056349
2-[[2-[[2-(4-aminobutylamino)acetyl]-(5-aminopentyl)amino]acetyl]amino]ethyl carbamate
CID 142056474
(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 22094998
4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
CID 56651909
[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513292
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 173101884
(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-(3-aminopropyl)-5-(diaminomethylideneamino)-2-iodopentanamide
CID 146429799
[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate
CID 22095007
N-[2-(2-aminoethoxy)ethyl]-5-(diaminomethylideneamino)pentanamide
CID 144951076

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate?
The IUPAC name of [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate (CID 142056421) is [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate?
The canonical SMILES for [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate is NCCCCCCCN(CC(=O)NCCOC(N)=O)C(=O)OCC(N)CCCN=C(N)N.
What is the InChIKey of [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate?
The InChIKey is SCBUTVYJBAOYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N8O5/c20-8-4-2-1-3-5-11-27(13-16(28)25-10-12-31-18(24)29)19(30)32-14-15(21)7-6-9-26-17(22)23/h15H,1-14,20-21H2,(H2,24,29)(H,25,28)(H4,22,23,26).
What are the key properties of [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate?
[2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate has a molecular weight of 460.58 g/mol, XLogP of -1.07, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 142056421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).