N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide

C17H37N7O2 — CID 13489875

IUPACN-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
SMILESNCCCNCCCCNC(=O)CNC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C17H37N7O2/c18-9-7-11-21-10-5-6-12-22-16(26)14-24-15(25)8-3-1-2-4-13-23-17(19)20/h21H,1-14,18H2,(H,22,26)(H,24,25)(H4,19,20,23)
InChIKeyPPIJBKDZMOYFAW-UHFFFAOYSA-N
MW371.53 g/mol
LogP-0.84
Rot. Bonds17

About N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide

N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide (PubChem CID 13489875) has the molecular formula C17H37N7O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide.

Molecular Properties

Compound NameN-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
PubChem CID13489875
Molecular FormulaC17H37N7O2
Molecular Weight371.53 g/mol
Exact Mass371.30
IUPAC NameN-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
SMILESNCCCNCCCCNC(=O)CNC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C17H37N7O2/c18-9-7-11-21-10-5-6-12-22-16(26)14-24-15(25)8-3-1-2-4-13-23-17(19)20/h21H,1-14,18H2,(H,22,26)(H,24,25)(H4,19,20,23)
InChIKeyPPIJBKDZMOYFAW-UHFFFAOYSA-N
XLogP-0.84
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 5-0.84
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

Gusperimus
CID 55362
(-)-Gusperimus
CID 91272
N-(2-Amino-2-oxoethyl)tetradecanamide
CID 469034
Gusperimus, (R)-
CID 6321266
palmitoyl-Arg-Arg-Arg-NH2
CID 11297105
myristoyl-Arg-Arg-Arg-NH2
CID 11411403
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide
CID 53329456
Ac-Lys-Lys-Arg-NH2
CID 168294079
Hexadecanamide, N-(2-amino-2-oxoethyl)-
CID 453379
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide
CID 10832195
1-[3-[(5S,8S,11R)-8-isopropyl-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine
CID 11799845
N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)decanamide
CID 10498499

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The IUPAC name of N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide (CID 13489875) is N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide.
What is the SMILES notation for N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The canonical SMILES for N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide is NCCCNCCCCNC(=O)CNC(=O)CCCCCCN=C(N)N.
What is the InChIKey of N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The InChIKey is PPIJBKDZMOYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N7O2/c18-9-7-11-21-10-5-6-12-22-16(26)14-24-15(25)8-3-1-2-4-13-23-17(19)20/h21H,1-14,18H2,(H,22,26)(H,24,25)(H4,19,20,23).
What are the key properties of N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide has a molecular weight of 371.53 g/mol, XLogP of -0.84, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide is sourced from PubChem (CID 13489875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).