[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate

C25H53N7O4 — CID 22095007

IUPAC[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate
SMILESNCCCCCCCNCC(=O)N(CCCCCCCN)CC(=O)NC(CCCCN)COC(N)=O
InChIInChI=1S/C25H53N7O4/c26-14-8-3-1-5-11-17-30-19-24(34)32(18-12-6-2-4-9-15-27)20-23(33)31-22(13-7-10-16-28)21-36-25(29)35/h22,30H,1-21,26-28H2,(H2,29,35)(H,31,33)
InChIKeySMPQFYUZSWYWDK-UHFFFAOYSA-N
MW515.74 g/mol
LogP0.93
Rot. Bonds25

About [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate

[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate (PubChem CID 22095007) has the molecular formula C25H53N7O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate.

Molecular Properties

Compound Name[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate
PubChem CID22095007
Molecular FormulaC25H53N7O4
Molecular Weight515.74 g/mol
Exact Mass515.42
IUPAC Name[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate
SMILESNCCCCCCCNCC(=O)N(CCCCCCCN)CC(=O)NC(CCCCN)COC(N)=O
InChIInChI=1S/C25H53N7O4/c26-14-8-3-1-5-11-17-30-19-24(34)32(18-12-6-2-4-9-15-27)20-23(33)31-22(13-7-10-16-28)21-36-25(29)35/h22,30H,1-21,26-28H2,(H2,29,35)(H,31,33)
InChIKeySMPQFYUZSWYWDK-UHFFFAOYSA-N
XLogP0.93
TPSA191.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate 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
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
[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513306
[(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513373
[(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate
CID 142056457
2-[[2-[(2-aminoacetyl)-(5-aminopentyl)amino]acetyl]amino]ethyl carbamate
CID 142056349
2-(6-aminohexylamino)-N-[2-[[2-[6-aminohexyl-[2-[[2-[[2-[6-aminohexyl-[2-[[2-[[2-[6-aminohexyl-[2-[[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-N-benzylacetamide
CID 127050608
2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 127051002

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate?
The IUPAC name of [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate (CID 22095007) is [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate.
What is the SMILES notation for [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate?
The canonical SMILES for [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate is NCCCCCCCNCC(=O)N(CCCCCCCN)CC(=O)NC(CCCCN)COC(N)=O.
What is the InChIKey of [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate?
The InChIKey is SMPQFYUZSWYWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N7O4/c26-14-8-3-1-5-11-17-30-19-24(34)32(18-12-6-2-4-9-15-27)20-23(33)31-22(13-7-10-16-28)21-36-25(29)35/h22,30H,1-21,26-28H2,(H2,29,35)(H,31,33).
What are the key properties of [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate?
[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate has a molecular weight of 515.74 g/mol, XLogP of 0.93, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate is sourced from PubChem (CID 22095007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).