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ML-18

CAT: 0127-BUP12879-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12879-04Size:50 mg
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CAS Number
1422269-30-4
Purity
=98%
Smiles
COc1ccc(cc1)C1(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(cc2)[N+]([O-])=O)CCCCC1

Chemical Information

ML-18
CAS Number1422269-30-4
PubChem CID91827363
IUPAC Name(2S)-3-(1H-indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide
Molecular FormulaC32H35N5O5
Molecular Weight569.6
XLogP6.1
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity905
SMILES
COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C32H35N5O5/c1-42-26-15-9-23(10-16-26)32(17-5-2-6-18-32)21-34-30(38)29(19-22-20-33-28-8-4-3-7-27(22)28)36-31(39)35-24-11-13-25(14-12-24)37(40)41/h3-4,7-16,20,29,33H,2,5-6,17-19,21H2,1H3,(H,34,38)(H2,35,36,39)/t29-/m0/s1
InChIKey
JOKVJNCYOSFDGC-LJAQVGFWSA-N
Chemical Structure
2D Structure
2D structure of ML-18
CAS: 1422269-30-4
CID: 91827363
Formula: C32H35N5O5
MW: 569.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.6
XLogP36.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass569.26381923
Monoisotopic Mass569.26381923
Topological Polar Surface Area141 Ų
Heavy Atom Count42
Formal Charge0
Complexity905
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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