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119831-72-0 | L-Ornithine, N5-[[[(3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-yl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-
CAS No: 119831-72-0 Catalog No: AG000PQS MDL No:MFCD00065618
Product Description
Catalog Number:
AG000PQS
Chemical Name:
L-Ornithine, N5-[[[(3,4-dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-yl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-
CAS Number:
119831-72-0
Molecular Formula:
C35H42N4O7S
Molecular Weight:
662.7956
MDL Number:
MFCD00065618
IUPAC Name:
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
InChI:
InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)23-16-17-35(4,5)46-30(20)23)47(43,44)39-33(36)37-18-10-15-29(32(40)41)38-34(42)45-19-28-26-13-8-6-11-24(26)25-12-7-9-14-27(25)28/h6-9,11-14,28-29H,10,15-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t29-/m0/s1
InChI Key:
QTWZCODKTSUZJN-LJAQVGFWSA-N
SMILES:
O=C(N[C@H](C(=O)O)CCCNC=NNS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
662.277g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
662.802g/mol
Monoisotopic Mass:
662.277g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
Literature
| Title | Journal |
|---|---|
| The discovery, characterization and crystallographically determined binding mode of an FMOC-containing inhibitor of HIV-1 protease. | Bioorganic & medicinal chemistry 19970701 |
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