1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

C41H50N2O11 — CID 166510282

IUPAC1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

SMILESC[C@H]1C[C@@H](C(=O)OC2CCc3cc4c(cc3C2=O)OCc2cc(C(=O)COC(=O)[C@@H]3CC[C@H](C)N3C(=O)OC(C)(C)C)ccc2-4)N(C(=O)OC(C)(C)C)C1

InChIInChI=1S/C41H50N2O11/c1-22-15-31(42(19-22)38(48)53-40(3,4)5)37(47)52-33-14-11-24-17-29-27-12-10-25(16-26(27)20-50-34(29)18-28(24)35(33)45)32(44)21-51-36(46)30-13-9-23(2)43(30)39(49)54-41(6,7)8/h10,12,16-18,22-23,30-31,33H,9,11,13-15,19-21H2,1-8H3/t22-,23-,30-,31-,33?/m0/s1

InChIKeyWYOOAYDHOGUJMS-QVNXXHRBSA-N

MW746.85 g/mol

LogP6.45

Rot. Bonds6

About 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 166510282) has the molecular formula C41H50N2O11 and a molecular weight of 746.85 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name	1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID	166510282
Molecular Formula	C41H50N2O11
Molecular Weight	746.85 g/mol
Exact Mass	746.34
IUPAC Name	1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
SMILES	C[C@H]1C[C@@H](C(=O)OC2CCc3cc4c(cc3C2=O)OCc2cc(C(=O)COC(=O)[C@@H]3CC[C@H](C)N3C(=O)OC(C)(C)C)ccc2-4)N(C(=O)OC(C)(C)C)C1
InChI	InChI=1S/C41H50N2O11/c1-22-15-31(42(19-22)38(48)53-40(3,4)5)37(47)52-33-14-11-24-17-29-27-12-10-25(16-26(27)20-50-34(29)18-28(24)35(33)45)32(44)21-51-36(46)30-13-9-23(2)43(30)39(49)54-41(6,7)8/h10,12,16-18,22-23,30-31,33H,9,11,13-15,19-21H2,1-8H3/t22-,23-,30-,31-,33?/m0/s1
InChIKey	WYOOAYDHOGUJMS-QVNXXHRBSA-N
XLogP	6.45
TPSA	155.05 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (CID 166510282) is 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is C[C@H]1C[C@@H](C(=O)OC2CCc3cc4c(cc3C2=O)OCc2cc(C(=O)COC(=O)[C@@H]3CC[C@H](C)N3C(=O)OC(C)(C)C)ccc2-4)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?

The InChIKey is WYOOAYDHOGUJMS-QVNXXHRBSA-N. The full InChI is InChI=1S/C41H50N2O11/c1-22-15-31(42(19-22)38(48)53-40(3,4)5)37(47)52-33-14-11-24-17-29-27-12-10-25(16-26(27)20-50-34(29)18-28(24)35(33)45)32(44)21-51-36(46)30-13-9-23(2)43(30)39(49)54-41(6,7)8/h10,12,16-18,22-23,30-31,33H,9,11,13-15,19-21H2,1-8H3/t22-,23-,30-,31-,33?/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 746.85 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 166510282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).