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2-{[(benzyloxy)carbonyl](methyl)amino}-5-[N'-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid

2-{[(benzyloxy)carbonyl](methyl)amino}-5-[N'-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid

Formula: C28H38N4O7S

SMILES: CN(C(CCCNC(=N)NS(=O)(=O)C1=C(C)C2=C(OC(C)(C)C2)C(C)=C1C)C(O)=O)C(=O)OCC1=CC=CC=C1

IUPAC: 2-{[(benzyloxy)carbonyl](methyl)amino}-5-{N'-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid

InChI: InChI=1/C28H38N4O7S/c1-17-18(2)24(19(3)21-15-28(4,5)39-23(17)21)40(36,37)31-26(29)30-14-10-13-22(25(33)34)32(6)27(35)38-16-20-11-8-7-9-12-20/h7-9,11-12,22H,10,13-16H2,1-6H3,(H,33,34)(H3,29,30,31)

Composition: C (58.52%), H (6.67%), N (9.75%), O (19.49%), S (5.58%)

Molar Mass: 574.69

Atom Count: 78

Heavy Atom Count: 40

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 574.246120754
Formal Charge 0
FSP3 0.46
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 4
InChIKey GFORNBMHIWWRNW-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 161.65
Topological Polar Surface Area 158.12
Polarizability 58.65
Ring Count 3
Rotatable Bond Count 10

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