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SARS-CoV-2-IN-1

CAT: 0607-BA2306-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2306-5Size:5 mg
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CAS Number
2412965-59-2
Molecular Formula
C31H39N5O7
Molecular Weight
593.67
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

SARS-CoV-2-IN-1
CAS Number2412965-59-2
PubChem CID146026181
IUPAC Nametert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
Molecular FormulaC31H39N5O7
Molecular Weight593.7
XLogP2.5
Topological Polar Surface Area163
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count43
Formal Charge0
Complexity1160
SMILES
CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C31H39N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-/m0/s1
InChIKey
NLVRHQFXQFSBQK-XWGVYQGASA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-1
CAS: 2412965-59-2
CID: 146026181
Formula: C31H39N5O7
MW: 593.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.7
XLogP32.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass593.28494860
Monoisotopic Mass593.28494860
Topological Polar Surface Area163 Ų
Heavy Atom Count43
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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