tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate

C32H34N2O4 — CID 102205707

IUPACtert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(CCc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C32H34N2O4/c1-22(23-13-7-5-8-14-23)33(30(35)29-28(37-29)24-15-9-6-10-16-24)20-19-25-21-34(31(36)38-32(2,3)4)27-18-12-11-17-26(25)27/h5-18,21-22,28-29H,19-20H2,1-4H3/t22-,28-,29+/m0/s1
InChIKeyXDTYMMHOZPKCLO-PWUSVURUSA-N
MW510.63 g/mol
LogP6.70
Rot. Bonds7

About tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate

tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate (PubChem CID 102205707) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate
PubChem CID102205707
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Nametert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(CCc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C32H34N2O4/c1-22(23-13-7-5-8-14-23)33(30(35)29-28(37-29)24-15-9-6-10-16-24)20-19-25-21-34(31(36)38-32(2,3)4)27-18-12-11-17-26(25)27/h5-18,21-22,28-29H,19-20H2,1-4H3/t22-,28-,29+/m0/s1
InChIKeyXDTYMMHOZPKCLO-PWUSVURUSA-N
XLogP6.70
TPSA64.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate
CID 162406572
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate (CID 102205707) is tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate is C[C@@H](c1ccccc1)N(CCc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)[C@@H]1O[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate?
The InChIKey is XDTYMMHOZPKCLO-PWUSVURUSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-22(23-13-7-5-8-14-23)33(30(35)29-28(37-29)24-15-9-6-10-16-24)20-19-25-21-34(31(36)38-32(2,3)4)27-18-12-11-17-26(25)27/h5-18,21-22,28-29H,19-20H2,1-4H3/t22-,28-,29+/m0/s1.
What are the key properties of tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate?
tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(1S)-1-phenylethyl]-[(2R,3S)-3-phenyloxirane-2-carbonyl]amino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 102205707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).