[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate

C43H52N4O12 — CID 90137453

IUPAC[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)OC)c3c2CC2(CCCC2)C3)cc1
InChIInChI=1S/C43H52N4O12/c1-25(44-41(54)56-3)37(50)46-19-7-9-33(46)39(52)58-23-35(48)28-13-11-27(12-14-28)29-15-16-30(32-22-43(21-31(29)32)17-5-6-18-43)36(49)24-59-40(53)34-10-8-20-47(34)38(51)26(2)45-42(55)57-4/h11-16,25-26,33-34H,5-10,17-24H2,1-4H3,(H,44,54)(H,45,55)/t25-,26-,33-,34-/m0/s1
InChIKeyHBSXAHNNHXPOOO-PNRIMKNJSA-N
MW816.90 g/mol
LogP3.94
Rot. Bonds13

About [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate

[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 90137453) has the molecular formula C43H52N4O12 and a molecular weight of 816.90 g/mol. Its IUPAC name is [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
PubChem CID90137453
Molecular FormulaC43H52N4O12
Molecular Weight816.90 g/mol
Exact Mass816.36
IUPAC Name[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)OC)c3c2CC2(CCCC2)C3)cc1
InChIInChI=1S/C43H52N4O12/c1-25(44-41(54)56-3)37(50)46-19-7-9-33(46)39(52)58-23-35(48)28-13-11-27(12-14-28)29-15-16-30(32-22-43(21-31(29)32)17-5-6-18-43)36(49)24-59-40(53)34-10-8-20-47(34)38(51)26(2)45-42(55)57-4/h11-16,25-26,33-34H,5-10,17-24H2,1-4H3,(H,44,54)(H,45,55)/t25-,26-,33-,34-/m0/s1
InChIKeyHBSXAHNNHXPOOO-PNRIMKNJSA-N
XLogP3.94
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.90
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90137447
methyl N-[(2S)-1-[2-[5-[7-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 144506522
[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 58566169
[2-(7-butoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-2-oxoethyl] (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 90137346
[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate
CID 163466567
methyl N-[1-[2-[[4-[4-(methylamino)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 144739313
methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 145019308
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
CID 58313175
methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90137355
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254

Frequently Asked Questions

What is the IUPAC name of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate (CID 90137453) is [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)OC)c3c2CC2(CCCC2)C3)cc1.
What is the InChIKey of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HBSXAHNNHXPOOO-PNRIMKNJSA-N. The full InChI is InChI=1S/C43H52N4O12/c1-25(44-41(54)56-3)37(50)46-19-7-9-33(46)39(52)58-23-35(48)28-13-11-27(12-14-28)29-15-16-30(32-22-43(21-31(29)32)17-5-6-18-43)36(49)24-59-40(53)34-10-8-20-47(34)38(51)26(2)45-42(55)57-4/h11-16,25-26,33-34H,5-10,17-24H2,1-4H3,(H,44,54)(H,45,55)/t25-,26-,33-,34-/m0/s1.
What are the key properties of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 816.90 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90137453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).