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PS372424 hydrochloride

CAT: 0926-PLB29161-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-PLB29161-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
914291-61-5
MDL Number
MFCD28016588
Smiles
C1CCC (CC1) CNC (=O) [C@H] (CCCN=C (N) N) NC (=O) [C@@H]2CC3=CC=CC=C3CN2C (=O) CCC (=O) C4=CC=CC=C4.Cl
Molecular Formula
C33H44N6O4·HCl
Molecular Weight
625.2 g/mol
Controlled
No

Chemical Information

PS372424 hydrochloride
CAS Number914291-61-5
PubChem CID117064650
IUPAC Name(3S)-N-[(2S)-1-(cyclohexylmethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
Molecular FormulaC33H45ClN6O4
Molecular Weight625.2
Topological Polar Surface Area160
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Heavy Atom Count44
Formal Charge0
Complexity970
SMILES
C1CCC(CC1)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)CCC(=O)C4=CC=CC=C4.Cl
InChI
InChI=1S/C33H44N6O4.ClH/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24;/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36);1H/t27-,28-;/m0./s1
InChIKey
XHGSJQNAEULTAR-DHBRAOIWSA-N
Chemical Structure
2D Structure
2D structure of PS372424 hydrochloride
CAS: 914291-61-5
CID: 117064650
Formula: C33H45ClN6O4
MW: 625.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight625.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Exact Mass624.3190816
Monoisotopic Mass624.3190816
Topological Polar Surface Area160 Ų
Heavy Atom Count44
Formal Charge0
Complexity970
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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