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Et-29

CAT: 0127-BUP11557-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11557-03Size:10 mg
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CAS Number
2166487-23-4
Synonyms
NRD167
Purity
=98%
Smiles
CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)C

Chemical Information

CID 162641741
CAS Number2166487-23-4
PubChem CID162641741
IUPAC Nameethyl 3-[[(5S)-6-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamothioylamino]propanoate
Molecular FormulaC34H46N6O6S
Molecular Weight666.8
XLogP4.1
Topological Polar Surface Area195
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count20
Heavy Atom Count47
Formal Charge0
Complexity1010
SMILES
CCOC(=O)CCNC(=S)NCCCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H46N6O6S/c1-4-45-30(41)17-19-36-33(47)35-18-11-10-16-28(40-34(44)46-22-24-12-6-5-7-13-24)31(42)39-29(32(43)38-23(2)3)20-25-21-37-27-15-9-8-14-26(25)27/h5-9,12-15,21,23,28-29,37H,4,10-11,16-20,22H2,1-3H3,(H,38,43)(H,39,42)(H,40,44)(H2,35,36,47)/t28-,29-/m0/s1
InChIKey
DCENHWUVADDCEN-VMPREFPWSA-N
Chemical Structure
2D Structure
2D structure of CID 162641741
CAS: 2166487-23-4
CID: 162641741
Formula: C34H46N6O6S
MW: 666.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.8
XLogP34.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count20
Exact Mass666.31995438
Monoisotopic Mass666.31995438
Topological Polar Surface Area195 Ų
Heavy Atom Count47
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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