tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate

C34H42N4O10 — CID 72662430

IUPACtert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
SMILESCOC(=O)NCCC1(C2(CCNC(=O)OC)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C34H42N4O10/c1-31(2,3)47-29(43)37-23-15-11-9-13-21(23)33(25(37)39,17-19-35-27(41)45-7)34(18-20-36-28(42)46-8)22-14-10-12-16-24(22)38(26(34)40)30(44)48-32(4,5)6/h9-16H,17-20H2,1-8H3,(H,35,41)(H,36,42)
InChIKeyOEQDVWQBVDQMDW-UHFFFAOYSA-N
MW666.73 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate

tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate (PubChem CID 72662430) has the molecular formula C34H42N4O10 and a molecular weight of 666.73 g/mol. Its IUPAC name is tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
PubChem CID72662430
Molecular FormulaC34H42N4O10
Molecular Weight666.73 g/mol
Exact Mass666.29
IUPAC Nametert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
SMILESCOC(=O)NCCC1(C2(CCNC(=O)OC)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C34H42N4O10/c1-31(2,3)47-29(43)37-23-15-11-9-13-21(23)33(25(37)39,17-19-35-27(41)45-7)34(18-20-36-28(42)46-8)22-14-10-12-16-24(22)38(26(34)40)30(44)48-32(4,5)6/h9-16H,17-20H2,1-8H3,(H,35,41)(H,36,42)
InChIKeyOEQDVWQBVDQMDW-UHFFFAOYSA-N
XLogP4.92
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.73
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[3-[3-[2-(methoxycarbonylamino)ethyl]-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindol-3-yl]ethyl]carbamate
CID 132572136
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
CID 132516509
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl (3R)-3-(4-tert-butylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxoindole-1-carboxylate
CID 102262764
tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate
CID 70106836
tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
CID 101471850
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate
CID 134960195
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate (CID 72662430) is tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate is COC(=O)NCCC1(C2(CCNC(=O)OC)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate?
The InChIKey is OEQDVWQBVDQMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O10/c1-31(2,3)47-29(43)37-23-15-11-9-13-21(23)33(25(37)39,17-19-35-27(41)45-7)34(18-20-36-28(42)46-8)22-14-10-12-16-24(22)38(26(34)40)30(44)48-32(4,5)6/h9-16H,17-20H2,1-8H3,(H,35,41)(H,36,42).
What are the key properties of tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate?
tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate has a molecular weight of 666.73 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 72662430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).