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(2S)-5-{[(benzyloxy)carbonyl]({[(benzyloxy)carbonyl]amino}methanimidoyl)amino}-2-{[(benzyloxy)carbonyl]amino}pentanoic acid

(2S)-5-{[(benzyloxy)carbonyl]({[(benzyloxy)carbonyl]amino}methanimidoyl)amino}-2-{[(benzyloxy)carbonyl]amino}pentanoic acid

CAS: 14611-34-8

Formula: C30H32N4O8

SMILES: OC(=O)[C@H](CCCN(C(=N)NC(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1

IUPAC: (2S)-5-{[(benzyloxy)carbonyl]({[(benzyloxy)carbonyl]amino}methanimidoyl)amino}-2-{[(benzyloxy)carbonyl]amino}pentanoic acid

InChI: InChI=1S/C30H32N4O8/c31-27(33-29(38)41-20-23-13-6-2-7-14-23)34(30(39)42-21-24-15-8-3-9-16-24)18-10-17-25(26(35)36)32-28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25H,10,17-21H2,(H,32,37)(H,35,36)(H2,31,33,38)/t25-/m0/s1

Composition: C (62.49%), H (5.59%), N (9.72%), O (22.20%)

Molar Mass: 576.606

Atom Count: 74

Heavy Atom Count: 42

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 576.222014006
Formal Charge 0
FSP3 0.23
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 4
InChIKey YSGAXJCIEJGVFV-VWLOTQADSA-N
Lipinski's Rule of Five
Molar Refractivity 161.09
Topological Polar Surface Area 167.35
Polarizability 58.62
Ring Count 3
Rotatable Bond Count 15

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