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100511-49-7 | Benzenebutanamide, 4-[(aminoiminomethyl)amino]-N-[(1S)-2-[[4-[(3-aminopropyl)amino]butyl]amino]-1-(hydroxymethyl)-2-oxoethyl]-
CAS No: 100511-49-7 Catalog No: AG00027U MDL No:
Product Description
Catalog Number:
AG00027U
Chemical Name:
Benzenebutanamide, 4-[(aminoiminomethyl)amino]-N-[(1S)-2-[[4-[(3-aminopropyl)amino]butyl]amino]-1-(hydroxymethyl)-2-oxoethyl]-
CAS Number:
100511-49-7
Molecular Formula:
C21H37N7O3
Molecular Weight:
435.5636
IUPAC Name:
N-[(2S)-1-[4-(3-aminopropylamino)butylamino]-3-hydroxy-1-oxopropan-2-yl]-4-[4-(diaminomethylideneamino)phenyl]butanamide
InChI:
InChI=1S/C21H37N7O3/c22-11-4-13-25-12-1-2-14-26-20(31)18(15-29)28-19(30)6-3-5-16-7-9-17(10-8-16)27-21(23)24/h7-10,18,25,29H,1-6,11-15,22H2,(H,26,31)(H,28,30)(H4,23,24,27)/t18-/m0/s1
InChI Key:
XERMVRJWJCKFMG-SFHVURJKSA-N
SMILES:
NCCCNCCCCNC(=O)[C@@H](NC(=O)CCCc1ccc(cc1)NC=NN)CO
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
435.296g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
435.573g/mol
Monoisotopic Mass:
435.296g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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