(2S)-N-[(1R)-1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

(2S)-N-[(1R)-1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

CAS: 157341-41-8

Formula: C31H40N4O6

SMILES: CCC[C@@H](NC(=O)N1[C@@H](OC2=CC=C(C=C2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)C1=CC=C2OCOC2=C1

IUPAC: (2S)-N-[(1R)-1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

InChI: InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1

Composition: C (65.94%), H (7.14%), N (9.92%), O (17.00%)

Molar Mass: 564.683

Atom Count: 81

Heavy Atom Count: 41

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	564.294785024
Formal Charge	0
FSP3	0.52
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
InChIKey	ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Lipinski's Rule of Five
Molar Refractivity	153.05
Topological Polar Surface Area	100.65
Polarizability	59.71
Ring Count	5
Rotatable Bond Count	9

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