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MC-Val-Cit-PAB

CAT: 0607-BA2366-1000Size: 1 gDry Ice: NoHazardous: No
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CAT#:0607-BA2366-1000Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
159857-80-4
Form
A solid
Molecular Formula
C28H40N6O7
Molecular Weight
572.65
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-(hydroxymethyl)phenyl)-L-ornithinamide
CAS Number159857-80-4
PubChem CID57544445
IUPAC NameN-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
Molecular FormulaC28H40N6O7
Molecular Weight572.7
XLogP0
Topological Polar Surface Area200
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count41
Formal Charge0
Complexity944
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O
InChI
InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/m0/s1
InChIKey
AMKBTTRWLGVRER-OFVILXPXSA-N
Chemical Structure
2D Structure
2D structure of N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-(hydroxymethyl)phenyl)-L-ornithinamide
CAS: 159857-80-4
CID: 57544445
Formula: C28H40N6O7
MW: 572.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.7
XLogP30
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass572.29584764
Monoisotopic Mass572.29584764
Topological Polar Surface Area200 Ų
Heavy Atom Count41
Formal Charge0
Complexity944
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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