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QWF Peptide 10mg

CAT: 0628-A23546-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A23546-10Size:10 mg
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CAS Number
126088-82-2

Chemical Information

N(alpha)-(N(alpha)-(N(alpha)-(tert-butyloxycarbonyl)glutaminyl)-N(1)-formyl-tryptophyl)phenylalanine benzyl ester

potent substance P antagonist

CAS Number126088-82-2
PubChem CID130847
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate
Molecular FormulaC38H43N5O8
Molecular Weight697.8
XLogP4.2
Topological Polar Surface Area188
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Heavy Atom Count51
Formal Charge0
Complexity1200
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H43N5O8/c1-38(2,3)51-37(49)42-29(18-19-33(39)45)34(46)40-30(21-27-22-43(24-44)32-17-11-10-16-28(27)32)35(47)41-31(20-25-12-6-4-7-13-25)36(48)50-23-26-14-8-5-9-15-26/h4-17,22,24,29-31H,18-21,23H2,1-3H3,(H2,39,45)(H,40,46)(H,41,47)(H,42,49)/t29-,30+,31-/m0/s1
InChIKey
ZFZOHFAASQHWER-YPKYBTACSA-N
Chemical Structure
2D Structure
2D structure of N(alpha)-(N(alpha)-(N(alpha)-(tert-butyloxycarbonyl)glutaminyl)-N(1)-formyl-tryptophyl)phenylalanine benzyl ester
CAS: 126088-82-2
CID: 130847
Formula: C38H43N5O8
MW: 697.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight697.8
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Exact Mass697.31116335
Monoisotopic Mass697.31116335
Topological Polar Surface Area188 Ų
Heavy Atom Count51
Formal Charge0
Complexity1200
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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