2-[(3S,6R,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid


Chemical Name: 2-[(3S,6R,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
CAS Number: 881997-86-0
Product Number: AG01E9MP(AGN-PC-03EOEO)
Synonyms:
MDL No: MFCD05662245
Molecular Formula: C35H49N11O9S2
Molecular Weight: 831.96186

Identification/Properties


Computed Properties
Molecular Weight:
892.017g/mol
Hydrogen Bond Donor Count:
11
Hydrogen Bond Acceptor Count:
14
Rotatable Bond Count:
10
Exact Mass:
891.337g/mol
Monoisotopic Mass:
891.337g/mol
Topological Polar Surface Area:
414A^2
Heavy Atom Count:
61
Formal Charge:
0
Complexity:
1550
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
5
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
2
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
N/A
Signal Word:
UN#:
N/A
Hazard Statements:
-
Precautionary Statements:
Class:
N/A
Packing Group:
N/A

NMR Spectrum


Other Analytical Data


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