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198016-44-3 | 1H-Indole-1-carboxylic acid, 2-[[(2S)-2,3-dihydro-2-[[[(1S)-1-(methoxycarbonyl)-5-[[(phenylmethoxy)carbonyl]amino]pentyl]amino]carbonyl]-1H-indol-1-yl]carbonyl]-2,3-dihydro-, 1,1-dimethylethyl ester, (2S)-
CAS No: 198016-44-3 Catalog No: AG002B7V MDL No:
Product Description
Catalog Number:
AG002B7V
Chemical Name:
1H-Indole-1-carboxylic acid, 2-[[(2S)-2,3-dihydro-2-[[[(1S)-1-(methoxycarbonyl)-5-[[(phenylmethoxy)carbonyl]amino]pentyl]amino]carbonyl]-1H-indol-1-yl]carbonyl]-2,3-dihydro-, 1,1-dimethylethyl ester, (2S)-
CAS Number:
198016-44-3
Molecular Formula:
C38H44N4O8
Molecular Weight:
684.7780
IUPAC Name:
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
InChI:
InChI=1S/C38H44N4O8/c1-38(2,3)50-37(47)42-30-20-11-9-17-27(30)23-32(42)34(44)41-29-19-10-8-16-26(29)22-31(41)33(43)40-28(35(45)48-4)18-12-13-21-39-36(46)49-24-25-14-6-5-7-15-25/h5-11,14-17,19-20,28,31-32H,12-13,18,21-24H2,1-4H3,(H,39,46)(H,40,43)/t28-,31-,32-/m0/s1
InChI Key:
GKYGBJABPHBINI-MHDHXZMLSA-N
SMILES:
COC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(N1C(=O)[C@@H]1Cc3c(N1C(=O)OC(C)(C)C)cccc3)cccc2)CCCCNC(=O)OCc1ccccc1
UNII:
18SFZ71BQO
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
684.316g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
684.79g/mol
Monoisotopic Mass:
684.316g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
Literature
| Title | Journal |
|---|---|
| Anti-inflammatory effects of a cyclosporine receptor-binding compound, D-43787. | The Journal of pharmacology and experimental therapeutics 20020501 |
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