ASN 05296993,,, Properties Computed from Structure:Molecular Weight5

[Synonyms]
ASN 05296993


Properties Computed from Structure:Molecular Weight519.59212 [g/mol]Molecular FormulaC28H33N5O5XLogP2.9H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count11Tautomer Count2Exact Mass519.248169MonoIsotopic Mass519.248169Topological Polar Surface Area112Heavy Atom Count38Formal Charge0Complexity785Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count1Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(3,
4-dimethoxyphenyl)amino]-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)
acetamide
Canonical SMILES: CC1=CC=C(O1)C(C(=O)NCCC(C)C)N(C2=CC(=C(C=C2)OC)OC)C(=O)CN3C4=CC=CC=C4N=
N3
InChI: InChI=1/C28H33N5O5/c1-18(2)14-15-29-28(35)27(24-12-10-19(3)38-24)33(20-
11-13-23(36-4)25(16-20)37-5)26(34)17-32-22-9-7-6-8-21(22)30-31-32/h6-13,
16,18,27H,14-15,17H2,1-5H3,(H,29,35)/f/h29H


Compound Info:CID: 3198648  Create Date: 2005-08-10

Similar Compounds: 108 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9058110 - External ID: 3198648

Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4184607 - External ID: ASN 05296993
   ChemSpider ( 1 )
SID: 34539415 - External ID: 2449784

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5040885 - External ID: 3909239

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3198648Molecular Weight519.59212 [g/mol]Molecular FormulaC28H33N5O5XLogP2.9H-Bond Donor1H-Bond Acceptor8  Links
Chemical Structure Search

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[Structure]

[ Properties Computed from Structure]

Molecular Weight	519.59212 [g/mol]
Molecular Formula	C28H33N5O5
XLogP	2.9
H-Bond Donor	1
H-Bond Acceptor	8
Rotatable Bond Count	11
Tautomer Count	2
Exact Mass	519.248169
MonoIsotopic Mass	519.248169
Topological Polar Surface Area	112
Heavy Atom Count	38
Formal Charge	0
Complexity	785
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	1
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(3,
4-dimethoxyphenyl)amino]-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)
acetamide
Canonical SMILES: CC1=CC=C(O1)C(C(=O)NCCC(C)C)N(C2=CC(=C(C=C2)OC)OC)C(=O)CN3C4=CC=CC=C4N=
N3
InChI: InChI=1/C28H33N5O5/c1-18(2)14-15-29-28(35)27(24-12-10-19(3)38-24)33(20-
11-13-23(36-4)25(16-20)37-5)26(34)17-32-22-9-7-6-8-21(22)30-31-32/h6-13,
16,18,27H,14-15,17H2,1-5H3,(H,29,35)/f/h29H