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79385-97-0 | b-Alanine,4-carboxy-2-hydroxypentanoyl-L-prolyl-L-valyl-N-methyl-L-valyl-N-methyl-L-alanyl-,(6®1)-lactone (9CI)
CAS No: 79385-97-0 Catalog No: AG005K6Z MDL No:
Product Description
Catalog Number:
AG005K6Z
Chemical Name:
b-Alanine,4-carboxy-2-hydroxypentanoyl-L-prolyl-L-valyl-N-methyl-L-valyl-N-methyl-L-alanyl-,(6®1)-lactone (9CI)
CAS Number:
79385-97-0
Molecular Formula:
C29H47N5O9
Molecular Weight:
609.7116
IUPAC Name:
2-methyl-3-[10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl]propanoic acid
InChI:
InChI=1S/C29H47N5O9/c1-15(2)22-27(39)33(8)23(16(3)4)28(40)32(7)18(6)24(36)30-12-11-21(35)43-20(14-17(5)29(41)42)26(38)34-13-9-10-19(34)25(37)31-22/h15-20,22-23H,9-14H2,1-8H3,(H,30,36)(H,31,37)(H,41,42)
InChI Key:
PQDFKLRXDHJLPB-UHFFFAOYSA-N
SMILES:
O=C1CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C(=O)C(NC(=O)C2N(C(=O)C(O1)CC(C(=O)O)C)CCC2)C(C)C)C
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
609.337g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
609.721g/mol
Monoisotopic Mass:
609.337g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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