benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane

C77H80N6O6S2 — CID 158939472

IUPACbenzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(c4)C(=O)C=C(C4CCCN4C(=O)OCc4ccccc4)C5)ccc3c2)C1.O=C1C=C(C2CCCN2)Cc2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)cc21.S.S
InChIInChI=1S/C45H45N3O5.C32H31N3O.2H2S/c1-45(2,3)53-44(51)48-20-8-12-41(48)39-25-37(27-46-39)33-16-15-30-21-32(14-13-31(30)22-33)34-17-18-35-23-36(26-42(49)38(35)24-34)40-11-7-19-47(40)43(50)52-28-29-9-5-4-6-10-29;36-32-18-26(29-3-1-11-33-29)15-25-10-9-24(16-28(25)32)22-6-5-21-14-23(8-7-20(21)13-22)27-17-31(35-19-27)30-4-2-12-34-30;;/h4-6,9-10,13-18,21-22,24,26-27,40-41H,7-8,11-12,19-20,23,25,28H2,1-3H3;5-10,13-14,16,18-19,29-30,33-34H,1-4,11-12,15,17H2;2*1H2/t40?,41-;29?,30-;;/m00../s1
InChIKeyJKBJSHVFOXULKX-MICGFYRTSA-N
MW1249.66 g/mol
LogP15.65
Rot. Bonds10

About benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane

benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane (PubChem CID 158939472) has the molecular formula C77H80N6O6S2 and a molecular weight of 1249.66 g/mol. Its IUPAC name is benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane.

Molecular Properties

Compound Namebenzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane
PubChem CID158939472
Molecular FormulaC77H80N6O6S2
Molecular Weight1249.66 g/mol
Exact Mass1248.56
IUPAC Namebenzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(c4)C(=O)C=C(C4CCCN4C(=O)OCc4ccccc4)C5)ccc3c2)C1.O=C1C=C(C2CCCN2)Cc2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)cc21.S.S
InChIInChI=1S/C45H45N3O5.C32H31N3O.2H2S/c1-45(2,3)53-44(51)48-20-8-12-41(48)39-25-37(27-46-39)33-16-15-30-21-32(14-13-31(30)22-33)34-17-18-35-23-36(26-42(49)38(35)24-34)40-11-7-19-47(40)43(50)52-28-29-9-5-4-6-10-29;36-32-18-26(29-3-1-11-33-29)15-25-10-9-24(16-28(25)32)22-6-5-21-14-23(8-7-20(21)13-22)27-17-31(35-19-27)30-4-2-12-34-30;;/h4-6,9-10,13-18,21-22,24,26-27,40-41H,7-8,11-12,19-20,23,25,28H2,1-3H3;5-10,13-14,16,18-19,29-30,33-34H,1-4,11-12,15,17H2;2*1H2/t40?,41-;29?,30-;;/m00../s1
InChIKeyJKBJSHVFOXULKX-MICGFYRTSA-N
XLogP15.65
TPSA142.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.66
LogP ≤ 515.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane with MolForge

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Related Compounds

tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane
CID 159580378
tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-fluoro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane
CID 161713397
benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate
CID 158939474

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane?
The IUPAC name of benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane (CID 158939472) is benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane.
What is the SMILES notation for benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane?
The canonical SMILES for benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(c4)C(=O)C=C(C4CCCN4C(=O)OCc4ccccc4)C5)ccc3c2)C1.O=C1C=C(C2CCCN2)Cc2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)cc21.S.S.
What is the InChIKey of benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane?
The InChIKey is JKBJSHVFOXULKX-MICGFYRTSA-N. The full InChI is InChI=1S/C45H45N3O5.C32H31N3O.2H2S/c1-45(2,3)53-44(51)48-20-8-12-41(48)39-25-37(27-46-39)33-16-15-30-21-32(14-13-31(30)22-33)34-17-18-35-23-36(26-42(49)38(35)24-34)40-11-7-19-47(40)43(50)52-28-29-9-5-4-6-10-29;36-32-18-26(29-3-1-11-33-29)15-25-10-9-24(16-28(25)32)22-6-5-21-14-23(8-7-20(21)13-22)27-17-31(35-19-27)30-4-2-12-34-30;;/h4-6,9-10,13-18,21-22,24,26-27,40-41H,7-8,11-12,19-20,23,25,28H2,1-3H3;5-10,13-14,16,18-19,29-30,33-34H,1-4,11-12,15,17H2;2*1H2/t40?,41-;29?,30-;;/m00../s1.
What are the key properties of benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane?
benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane has a molecular weight of 1249.66 g/mol, XLogP of 15.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate;3-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4H-naphthalen-1-one;sulfane is sourced from PubChem (CID 158939472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).