N-[bis(4-fluorophenyl)methyl]-1-[(2S)-5-carbamimidamido-2-[2-ethyl-2-(2-methylpropanamido)butanamido]pentanamido]cyclopentane-1-carboxamide; trifluoroacetic acid

N-[bis(4-fluorophenyl)methyl]-1-[(2S)-5-carbamimidamido-2-[2-ethyl-2-(2-methylpropanamido)butanamido]pentanamido]cyclopentane-1-carboxamide; trifluoroacetic acid

CAS: 1883545-52-5

Formula: C37H50F5N7O6

SMILES: OC(=O)C(F)(F)F.CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC1(CCCC1)C(=O)NC(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

IUPAC: N-[bis(4-fluorophenyl)methyl]-1-[(2S)-5-carbamimidamido-2-[2-ethyl-2-(2-methylpropanamido)butanamido]pentanamido]cyclopentane-1-carboxamide; trifluoroacetic acid

InChI: InChI=1S/C35H49F2N7O4.C2HF3O2/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24;3-2(4,5)1(6)7/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,

Composition: C (56.70%), H (6.43%), F (12.12%), N (12.51%), O (12.25%)

Molar Mass: 783.842

Atom Count: 105

Heavy Atom Count: 55

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	783.374273173
Formal Charge	0
FSP3	0.51
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	7
InChIKey	ZRKTWBXVGMHWHM-YCBFMBTMSA-N
Lipinski's Rule of Five
Molar Refractivity	188.93
Topological Polar Surface Area	178.3
Polarizability	68.77
Ring Count	3
Rotatable Bond Count	17

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98%	<4 Days	1883545-52-5		$40.51-$1,275.78$40.51$84.08$136.83$358.46$567.18$850.78$1,275.78