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Nonapeptide-1

CAT: 0607-BA5550-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5550-5Size:5 mg
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CAS Number
158563-45-2
Form
A solid
Molecular Formula
C61H87N15O9S
Molecular Weight
1206.50
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

Nonapeptide-1

See also: Glutathione; nonapeptide-1 (component of) ... View More ...

CAS Number158563-45-2
PubChem CID10418849
IUPAC Name(2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
Molecular FormulaC61H87N15O9S
Molecular Weight1206.5
XLogP2.3
Topological Polar Surface Area416
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count13
Rotatable Bond Count33
Heavy Atom Count86
Formal Charge0
Complexity2280
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCSC)N
InChI
InChI=1S/C61H87N15O9S/c1-37(2)51(52(64)77)74-58(83)50-26-16-31-76(50)60(85)45(23-12-13-28-62)70-55(80)46(33-38-17-6-4-7-18-38)71-56(81)48(35-40-36-68-43-22-11-10-21-41(40)43)72-53(78)44(24-14-29-67-61(65)66)69-54(79)47(34-39-19-8-5-9-20-39)73-57(82)49-25-15-30-75(49)59(84)42(63)27-32-86-3/h4-11,17-22,36-37,42,44-51,68H,12-16,23-35,62-63H2,1-3H3,(H2,64,77)(H,69,79)(H,70,80)(H,71,81)(H,72,78)(H,73,82)(H,74,83)(H4,65,66,67)/t42-,44-,45-,46-,47+,48+,49-,50-,51-/m0/s1
InChIKey
KNFLNGRLKALWRF-LDXSYGEZSA-N
Chemical Structure
2D Structure
2D structure of Nonapeptide-1
CAS: 158563-45-2
CID: 10418849
Formula: C61H87N15O9S
MW: 1206.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1206.5
XLogP32.3
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count13
Rotatable Bond Count33
Exact Mass1205.65319059
Monoisotopic Mass1205.65319059
Topological Polar Surface Area416 Ų
Heavy Atom Count86
Formal Charge0
Complexity2280
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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