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130447-82-4 | L-Cysteine, N-[N2-[N-[N2-(N-L-leucyl-L-alanyl)-L-arginyl]-L-tyrosyl]-L-lysyl]-S-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)- (9CI)
CAS No: 130447-82-4 Catalog No: AG000UFE MDL No:
Product Description
Catalog Number:
AG000UFE
Chemical Name:
L-Cysteine, N-[N2-[N-[N2-(N-L-leucyl-L-alanyl)-L-arginyl]-L-tyrosyl]-L-lysyl]-S-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)- (9CI)
CAS Number:
130447-82-4
Molecular Formula:
C48H80N10O8S
Molecular Weight:
957.2760
IUPAC Name:
(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
InChI:
InChI=1S/C48H80N10O8S/c1-30(2)13-10-14-32(5)15-11-16-33(6)23-26-52-39(27-31(3)4)45(63)54-34(7)42(60)55-38(18-12-25-53-48(50)51)43(61)57-40(28-35-19-21-36(59)22-20-35)46(64)56-37(17-8-9-24-49)44(62)58-41(29-67)47(65)66/h13,15,19-23,31,34,37-41,52,59,67H,8-12,14,16-18,24-29,49H2,1-7H3,(H,54,63)(H,55,60)(H,56,64)(H,57,61)(H,58,62)(H,65,66)(H4,50,51,53)/t34-,37-,38-,39-,40-,41-/m0/s1
InChI Key:
NNOCPZDXSOOZMI-HATNXYCOSA-N
SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)O)CSC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)C)CCCNC(=N)N)Cc1ccc(cc1)O
Properties
Complexity:
1670
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
956.588g/mol
Formal Charge:
0
Heavy Atom Count:
67
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
12
Isotope Atom Count:
0
Molecular Weight:
957.29g/mol
Monoisotopic Mass:
956.588g/mol
Rotatable Bond Count:
33
Topological Polar Surface Area:
307A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.5
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