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140842-17-7 | L-Tyrosinamide, N-acetyl-3-[(2,6-dichlorophenyl)methyl]-L-tyrosyl-L-isoleucyl-L-asparaginyl-L-leucyl-L-isoleucyl-D-threonyl-L-arginyl-L-glutaminyl-L-arginyl-
CAS No: 140842-17-7 Catalog No: AG001CVV MDL No:
Product Description
Catalog Number:
AG001CVV
Chemical Name:
L-Tyrosinamide, N-acetyl-3-[(2,6-dichlorophenyl)methyl]-L-tyrosyl-L-isoleucyl-L-asparaginyl-L-leucyl-L-isoleucyl-D-threonyl-L-arginyl-L-glutaminyl-L-arginyl-
CAS Number:
140842-17-7
Molecular Formula:
C70H105Cl2N19O16
Molecular Weight:
1539.6064
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-[3-[(2,6-dichlorophenyl)methyl]-4-hydroxyphenyl]propanoyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
InChI:
InChI=1S/C70H105Cl2N19O16/c1-9-35(5)56(89-65(104)51(82-38(8)93)31-40-20-24-53(95)41(29-40)32-43-44(71)14-11-15-45(43)72)66(105)88-52(33-55(74)97)63(102)87-50(28-34(3)4)64(103)90-57(36(6)10-2)67(106)91-58(37(7)92)68(107)85-47(17-13-27-81-70(78)79)60(99)84-48(23-25-54(73)96)62(101)83-46(16-12-26-80-69(76)77)61(100)86-49(59(75)98)30-39-18-21-42(94)22-19-39/h11,14-15,18-22,24,29,34-37,46-52,56-58,92,94-95H,9-10,12-13,16-17,23,25-28,30-33H2,1-8H3,(H2,73,96)(H2,74,97)(H2,75,98)(H,82,93)(H,83,101)(H,84,99)(H,85,107)(H,86,100)(H,87,102)(H,88,105)(H,89,104)(H,90,103)(H,91,106)(H4,76,77,80)(H4,78,79,81)/t35-,36-,37-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58+/m0/s1
InChI Key:
LNUMCIVYAIEPPL-XFBIFGDYSA-N
SMILES:
CC[C@@H]([C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)[C@@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccc(c(c1)Cc1c(Cl)cccc1Cl)O)NC(=O)C)CC(=O)N)CC(C)C)C
Properties
Complexity:
3020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
13
Defined Bond Stereocenter Count:
0
Exact Mass:
1537.736g/mol
Formal Charge:
0
Heavy Atom Count:
107
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
20
Isotope Atom Count:
0
Molecular Weight:
1539.627g/mol
Monoisotopic Mass:
1537.736g/mol
Rotatable Bond Count:
46
Topological Polar Surface Area:
610A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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