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199177-74-7 | L-Prolinamide, L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-N-ethyl- (9CI)
CAS No: 199177-74-7 Catalog No: AG002BXU MDL No:
Product Description
Catalog Number:
AG002BXU
Chemical Name:
L-Prolinamide, L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-N-ethyl- (9CI)
CAS Number:
199177-74-7
Molecular Formula:
C42H61N11O8
Molecular Weight:
848.0026
IUPAC Name:
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
InChI:
InChI=1S/C42H61N11O8/c1-4-46-40(60)35-12-8-18-53(35)41(61)31(11-7-17-47-42(44)45)49-37(57)32(19-24(2)3)51-39(59)34(21-26-22-48-30-10-6-5-9-28(26)30)52-38(58)33(50-36(56)29(43)23-54)20-25-13-15-27(55)16-14-25/h5-6,9-10,13-16,22,24,29,31-35,48,54-55H,4,7-8,11-12,17-21,23,43H2,1-3H3,(H,46,60)(H,49,57)(H,50,56)(H,51,59)(H,52,58)(H4,44,45,47)/t29-,31-,32-,33-,34+,35-/m0/s1
InChI Key:
YGUHCINWYLAMCF-JVQWXWEVSA-N
SMILES:
CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N
Properties
Complexity:
1500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
847.47g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
848.019g/mol
Monoisotopic Mass:
847.47g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
313A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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