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140873-67-2 | L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[3,3-difluoro-4-(methylamino)-1-(2-methylpropyl)-2,4-dioxobutyl]-, (S)- (9CI)
CAS No: 140873-67-2 Catalog No: AG001CXR MDL No:
Product Description
Catalog Number:
AG001CXR
Chemical Name:
L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[3,3-difluoro-4-(methylamino)-1-(2-methylpropyl)-2,4-dioxobutyl]-, (S)- (9CI)
CAS Number:
140873-67-2
Molecular Formula:
C24H42F2N4O5
Molecular Weight:
504.6109
IUPAC Name:
(6S)-4-amino-2,2-difluoro-N,7-dimethyl-6-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-4-(2-methylpropyl)-3,5-dioxooctanamide
InChI:
InChI=1S/C24H42F2N4O5/c1-12(2)10-16(31)29-18(15(7)8)20(33)30-17(14(5)6)19(32)23(27,11-13(3)4)21(34)24(25,26)22(35)28-9/h12-15,17-18H,10-11,27H2,1-9H3,(H,28,35)(H,29,31)(H,30,33)/t17-,18-,23?/m0/s1
InChI Key:
LBJXZRRUQVRSAM-JOHXPNBHSA-N
SMILES:
CNC(=O)C(C(=O)C(NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)CC(C)C)(F)F
Properties
Complexity:
799
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
504.312g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
504.62g/mol
Monoisotopic Mass:
504.312g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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