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145611-62-7 | Carbamic acid, [3-methyl-1-[[[6-(2,3,5,6,8,9,11,12-octahydro-7H-1,4,10,13,7-benzotetraoxaazacyclopentadecin-7-yl)-6-oxohexyl]amino]carbonyl]butyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
CAS No: 145611-62-7 Catalog No: AG001D8C MDL No:
Product Description
Catalog Number:
AG001D8C
Chemical Name:
Carbamic acid, [3-methyl-1-[[[6-(2,3,5,6,8,9,11,12-octahydro-7H-1,4,10,13,7-benzotetraoxaazacyclopentadecin-7-yl)-6-oxohexyl]amino]carbonyl]butyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
CAS Number:
145611-62-7
Molecular Formula:
C31H51N3O8
Molecular Weight:
593.7519
IUPAC Name:
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[6-oxo-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]pentan-2-yl]carbamate
InChI:
InChI=1S/C31H51N3O8/c1-24(2)23-25(33-30(37)42-31(3,4)5)29(36)32-14-10-6-7-13-28(35)34-15-17-38-19-21-40-26-11-8-9-12-27(26)41-22-20-39-18-16-34/h8-9,11-12,24-25H,6-7,10,13-23H2,1-5H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChI Key:
UMVJOKMUUYBAEG-VWLOTQADSA-N
SMILES:
CC(C[C@@H](C(=O)NCCCCCC(=O)N1CCOCCOc2c(OCCOCC1)cccc2)NC(=O)OC(C)(C)C)C
Properties
Complexity:
765
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
593.368g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
593.762g/mol
Monoisotopic Mass:
593.368g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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