4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid

C17H37N7O3 — CID 56651909

IUPAC4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
SMILESNCCCNCCCCN(CC(=O)NCCCCCCN=C(N)N)C(=O)O
InChIInChI=1S/C17H37N7O3/c18-8-7-10-21-9-5-6-13-24(17(26)27)14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,26,27)(H4,19,20,23)
InChIKeyQBLYAZBGGFEHPT-UHFFFAOYSA-N
MW387.53 g/mol
LogP-0.37
Rot. Bonds17

About 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid

4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid (PubChem CID 56651909) has the molecular formula C17H37N7O3 and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
PubChem CID56651909
Molecular FormulaC17H37N7O3
Molecular Weight387.53 g/mol
Exact Mass387.30
IUPAC Name4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
SMILESNCCCNCCCCN(CC(=O)NCCCCCCN=C(N)N)C(=O)O
InChIInChI=1S/C17H37N7O3/c18-8-7-10-21-9-5-6-13-24(17(26)27)14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,26,27)(H4,19,20,23)
InChIKeyQBLYAZBGGFEHPT-UHFFFAOYSA-N
XLogP-0.37
TPSA172.09 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 19000114
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
CID 10526684
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
CID 14801246
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
CID 54585484
[2-amino-5-(diaminomethylideneamino)pentyl] N-(7-aminoheptyl)-N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate
CID 142056421
2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
CID 173317858
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
2-[[2-[[2-(4-aminobutylamino)acetyl]-(5-aminopentyl)amino]acetyl]amino]ethyl carbamate
CID 142056474

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid?
The IUPAC name of 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid (CID 56651909) is 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid?
The canonical SMILES for 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid is NCCCNCCCCN(CC(=O)NCCCCCCN=C(N)N)C(=O)O.
What is the InChIKey of 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid?
The InChIKey is QBLYAZBGGFEHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N7O3/c18-8-7-10-21-9-5-6-13-24(17(26)27)14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,26,27)(H4,19,20,23).
What are the key properties of 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid?
4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid has a molecular weight of 387.53 g/mol, XLogP of -0.37, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 56651909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).