N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide

C17H39N7O2 — CID 54585484

IUPACN-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
SMILESNCCCNCCCCNC[C@H](O)NC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C17H39N7O2/c18-9-7-12-21-10-5-6-11-22-14-16(26)24-15(25)8-3-1-2-4-13-23-17(19)20/h16,21-22,26H,1-14,18H2,(H,24,25)(H4,19,20,23)/t16-/m0/s1
InChIKeyBLUYEPLOXLPVCJ-INIZCTEOSA-N
MW373.55 g/mol
LogP-1.05
Rot. Bonds18

About N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide

N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide (PubChem CID 54585484) has the molecular formula C17H39N7O2 and a molecular weight of 373.55 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
PubChem CID54585484
Molecular FormulaC17H39N7O2
Molecular Weight373.55 g/mol
Exact Mass373.32
IUPAC NameN-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
SMILESNCCCNCCCCNC[C@H](O)NC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C17H39N7O2/c18-9-7-12-21-10-5-6-11-22-14-16(26)24-15(25)8-3-1-2-4-13-23-17(19)20/h16,21-22,26H,1-14,18H2,(H,24,25)(H4,19,20,23)/t16-/m0/s1
InChIKeyBLUYEPLOXLPVCJ-INIZCTEOSA-N
XLogP-1.05
TPSA163.81 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.55
LogP ≤ 5-1.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
CID 15170094
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
N-(8-aminooctyl)-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide
CID 159753811
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
CID 10526684
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
7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide
CID 90152029
4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
CID 56651909

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide?
The IUPAC name of N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide (CID 54585484) is N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide.
What is the SMILES notation for N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide?
The canonical SMILES for N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide is NCCCNCCCCNC[C@H](O)NC(=O)CCCCCCN=C(N)N.
What is the InChIKey of N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide?
The InChIKey is BLUYEPLOXLPVCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H39N7O2/c18-9-7-12-21-10-5-6-11-22-14-16(26)24-15(25)8-3-1-2-4-13-23-17(19)20/h16,21-22,26H,1-14,18H2,(H,24,25)(H4,19,20,23)/t16-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide?
N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide has a molecular weight of 373.55 g/mol, XLogP of -1.05, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide is sourced from PubChem (CID 54585484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).