2-({1-[6-amino-2-(2-amino-3-hydroxybutanamido)hexanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanoic acid

2-({1-[6-amino-2-(2-amino-3-hydroxybutanamido)hexanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanoic acid

CAS: 9063-57-4

Formula: C21H40N8O6

SMILES: CC(O)C(N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(O)=O

IUPAC: 2-({1-[6-amino-2-(2-amino-3-hydroxybutanamido)hexanoyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanoic acid

InChI: InChI=1/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)

Composition: C (50.39%), H (8.05%), N (22.38%), O (19.18%)

Molar Mass: 500.601

Atom Count: 75

Heavy Atom Count: 35

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	5
Exact Mass	500.30708104
Formal Charge	0
FSP3	0.76
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	9
InChIKey	IESDGNYHXIOKRW-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	136.78
Topological Polar Surface Area	249.98
Polarizability	49.67
Ring Count	1
Rotatable Bond Count	15

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