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178603-73-1

178603-73-1 | L-Valinamide, N-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-α-aspartyl-L-α-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-

CAS No: 178603-73-1 Catalog No: AG002660 MDL No:

Product Description

Catalog Number:
AG002660
Chemical Name:
L-Valinamide, N-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-α-aspartyl-L-α-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-
CAS Number:
178603-73-1
Molecular Formula:
C28H42N6O12S
Molecular Weight:
686.7311
IUPAC Name:
(4S)-4-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
InChI:
InChI=1S/C28H42N6O12S/c1-13(2)23(27(45)29-14(11-35)9-21(39)40)33-25(43)15(7-8-20(37)38)31-26(44)16(10-22(41)42)30-19(36)6-4-3-5-18-24-17(12-47-18)32-28(46)34-24/h11,13-18,23-24H,3-10,12H2,1-2H3,(H,29,45)(H,30,36)(H,31,44)(H,33,43)(H,37,38)(H,39,40)(H,41,42)(H2,32,34,46)/t14-,15-,16-,17-,18-,23-,24-/m0/s1
InChI Key:
NOYOANDLKBWUGA-AUJWPLEISA-N
SMILES:
O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CC(=O)O)CCC(=O)O)CC(=O)O

Properties

Complexity:
1220  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
686.258g/mol
Formal Charge:
0
Heavy Atom Count:
47  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
9  
Isotope Atom Count:
0
Molecular Weight:
686.734g/mol
Monoisotopic Mass:
686.258g/mol
Rotatable Bond Count:
21  
Topological Polar Surface Area:
312A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2  

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