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143729-84-4 | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[phenyl[[[(4-propoxybenzoyl)hydrazono]acetyl]amino]acetyl]amino]-, [2S-[2α,5α,6β(S*)]]- (9CI)
CAS No: 143729-84-4 Catalog No: AG001IAS MDL No:
Product Description
Catalog Number:
AG001IAS
Chemical Name:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[phenyl[[[(4-propoxybenzoyl)hydrazono]acetyl]amino]acetyl]amino]-, [2S-[2α,5α,6β(S*)]]- (9CI)
CAS Number:
143729-84-4
Molecular Formula:
C28H31N5O7S
Molecular Weight:
581.6400
IUPAC Name:
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[[2-[(4-propoxybenzoyl)hydrazinylidene]acetyl]amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI:
InChI=1S/C28H31N5O7S/c1-4-14-40-18-12-10-17(11-13-18)23(35)32-29-15-19(34)30-20(16-8-6-5-7-9-16)24(36)31-21-25(37)33-22(27(38)39)28(2,3)41-26(21)33/h5-13,15,20-22,26H,4,14H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)(H,38,39)/t20?,21-,22+,26-/m1/s1
InChI Key:
NNEUNFNJALHRCG-WNJWJOMFSA-N
SMILES:
CCCOc1ccc(cc1)C(=O)N/N=C/C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
581.194g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
581.644g/mol
Monoisotopic Mass:
581.194g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
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