1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide;hydrochloride

2.1.2 InChI

InChI=1S/C17H37N7O3.ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);1H

2.1.3 InChI Key

FODMSVBVCPOQRL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O.Cl

2.2 Other Identifiers

2.2.1 UNII

140GSK1ENZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Deoxyspergualin (hydrochloride)

2. 140gsk1enz

3. Nkt 01

4. 864390-05-6

5. Heptanamide, 7-((aminoiminomethyl)amino)-n-(2-((4-((3-aminopropyl)amino)butyl)amino)-1-hydroxy-2-oxoethyl)-, Hydrochloride (1:1)

6. Heptanamide, 7-((aminoiminomethyl)amino)-n-(2-((4-((3-aminopropyl)amino)butyl)amino)-1-hydroxy-2-oxoethyl)-, Monohydrochloride

7. Nsc356894

8. Bms 181173

9. Bmy 42215-1

10. Unii-140gsk1enz

11. Heptanamide, Trihydrochloride

12. Schembl317327

13. Chembl1996913

14. Q27895816

2.4 Create Date

2008-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₃₈ClN₇O₃
Molecular Weight	424.0 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	17
Exact Mass	423.2724658 g/mol
Monoisotopic Mass	423.2724658 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	429
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Gusperimus

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