Molecular Weight	654.77358 [g/mol]
Molecular Formula	C33H42N4O8S
XLogP3-AA	4.1
H-Bond Donor	3
H-Bond Acceptor	10
Rotatable Bond Count	15
Tautomer Count	2
Exact Mass	654.272335
MonoIsotopic Mass	654.272335
Topological Polar Surface Area	153
Heavy Atom Count	46
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-
hydroxyhexyl]-1,1-bis(1,3-benzodioxol-5-ylmethyl)urea
Canonical SMILES: CC(C)CN(C(CCCCNC(=O)N(CC1=CC2=C(C=C1)OCO2)CC3=CC4=C(C=C3)OCO4)CO)S(=O)(=
O)C5=CC=C(C=C5)N
Isomeric SMILES: CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC2=C(C=C1)OCO2)CC3=CC4=C(C=C3)OCO4)CO)S
(=O)(=O)C5=CC=C(C=C5)N
InChI: InChI=1S/C33H42N4O8S/c1-23(2)17-37(46(40,
41)28-10-8-26(34)9-11-28)27(20-38)5-3-4-14-35-33(39)36(18-24-6-12-29-31
(15-24)44-21-42-29)19-25-7-13-30-32(16-25)45-22-43-30/h6-13,15-16,23,27,
38H,3-5,14,17-22,34H2,1-2H3,(H,35,39)/t27-/m0/s1
InChIKey: SBGQHZJOYMMEFB-MHZLTWQESA-N

CID 513796   

Similar Compounds: 29 Links

Substances: 6 Links

Category: [for same structure substances]