tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate

C31H32N2O6 — CID 11307063

IUPACtert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
SMILESCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccc(-c3ccccc3)cc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H32N2O6/c1-31(2,3)39-30(36)33-19-24(25-17-23(15-16-27(25)33)22-13-9-6-10-14-22)18-26(28(34)37-4)32-29(35)38-20-21-11-7-5-8-12-21/h5-17,19,26H,18,20H2,1-4H3,(H,32,35)/t26-/m0/s1
InChIKeyZUDUYBCGKPMDFU-SANMLTNESA-N
MW528.61 g/mol
LogP6.10
Rot. Bonds7

About tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate

tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate (PubChem CID 11307063) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
PubChem CID11307063
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Nametert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
SMILESCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccc(-c3ccccc3)cc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H32N2O6/c1-31(2,3)39-30(36)33-19-24(25-17-23(15-16-27(25)33)22-13-9-6-10-14-22)18-26(28(34)37-4)32-29(35)38-20-21-11-7-5-8-12-21/h5-17,19,26H,18,20H2,1-4H3,(H,32,35)/t26-/m0/s1
InChIKeyZUDUYBCGKPMDFU-SANMLTNESA-N
XLogP6.10
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
CID 159256167
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid
CID 172529576
benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane
CID 145381649
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 161279684
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 11814612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate (CID 11307063) is tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate is COC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccc(-c3ccccc3)cc12)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate?
The InChIKey is ZUDUYBCGKPMDFU-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N2O6/c1-31(2,3)39-30(36)33-19-24(25-17-23(15-16-27(25)33)22-13-9-6-10-14-22)18-26(28(34)37-4)32-29(35)38-20-21-11-7-5-8-12-21/h5-17,19,26H,18,20H2,1-4H3,(H,32,35)/t26-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate?
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate is sourced from PubChem (CID 11307063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).