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AAPHP-002

CAT: 0572-TRC-A310910-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A310910-5GSize:5 g
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2098983-47-0
Synonyms
AAPHP-002
Hazard Statement
No Data Available
Smiles
O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OCC=2C=CC=CC2)C(=O)NCCOCCOCCONC(=O)OC(C)(C)C
Molecular Formula
C33H48N4O10
Molecular Weight
660.76
InChI
InChI=1S/C33H48N4O10/c1-33(2,3)47-32(41)37-46-23-22-43-21-20-42-19-18-34-29(38)28(36-31(40)45-25-27-14-8-5-9-15-27)16-10-11-17-35-30(39)44-24-26-12-6-4-7-13-26/h4-9,12-15,28H,10-11,16-25H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)
Additionnal Information
IUPAC name: benzyl N-[5-(benzyloxycarbonylamino)-6-[2-[2-[2-(tert-butoxycarbonylamino)oxyethoxy]ethoxy]ethylamino]-6-oxo-hexyl]carbamate

Chemical Information

Aaphp-002
CAS Number2098983-47-0
PubChem CID171381135
IUPAC Nametert-butyl N-[2-[2-[2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]ethoxy]ethoxy]ethoxy]carbamate
Molecular FormulaC33H48N4O10
Molecular Weight660.8
XLogP3.6
Topological Polar Surface Area172
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count25
Heavy Atom Count47
Formal Charge0
Complexity889
SMILES
CC(C)(C)OC(=O)NOCCOCCOCCNC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H48N4O10/c1-33(2,3)47-32(41)37-46-23-22-43-21-20-42-19-18-34-29(38)28(36-31(40)45-25-27-14-8-5-9-15-27)16-10-11-17-35-30(39)44-24-26-12-6-4-7-13-26/h4-9,12-15,28H,10-11,16-25H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)
InChIKey
FONRTEYJFZMAMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aaphp-002
CAS: 2098983-47-0
CID: 171381135
Formula: C33H48N4O10
MW: 660.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.8
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count25
Exact Mass660.33704374
Monoisotopic Mass660.33704374
Topological Polar Surface Area172 Ų
Heavy Atom Count47
Formal Charge0
Complexity889
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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