2,5-dioxopyrrolidin-1-yl 1-[3-(pyridin-2-yldisulfanyl)propanamido]-3,6,9,12-tetraoxapentadecan-15-oate

2,5-dioxopyrrolidin-1-yl 1-[3-(pyridin-2-yldisulfanyl)propanamido]-3,6,9,12-tetraoxapentadecan-15-oate

CAS: 1334177-95-5

Formula: C23H33N3O9S2

SMILES: O=C(CCSSC1=CC=CC=N1)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O

IUPAC: 2,5-dioxopyrrolidin-1-yl 1-[3-(pyridin-2-yldisulfanyl)propanamido]-3,6,9,12-tetraoxapentadecan-15-oate

InChI: InChI=1S/C23H33N3O9S2/c27-19(7-18-36-37-20-3-1-2-8-25-20)24-9-11-32-13-15-34-17-16-33-14-12-31-10-6-23(30)35-26-21(28)4-5-22(26)29/h1-3,8H,4-7,9-18H2,(H,24,27)

Composition: C (49.36%), H (5.94%), N (7.51%), O (25.73%), S (11.46%)

Molar Mass: 559.65

Atom Count: 70

Heavy Atom Count: 37

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	559.165822003
Formal Charge	0
FSP3	0.61
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
InChIKey	QTVBGVZVUCIFAH-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	135.95
Topological Polar Surface Area	142.59
Polarizability	54.24
Ring Count	2
Rotatable Bond Count	22

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