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

C45H45N3O5 — CID 158939474

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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(c4)C(=O)C=C(C4CCCN4C(=O)OCc4ccccc4)C5)ccc3c2)C1
InChIInChI=1S/C45H45N3O5/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/h4-6,9-10,13-18,21-22,24,26-27,40-41H,7-8,11-12,19-20,23,25,28H2,1-3H3/t40?,41-/m0/s1
InChIKeyAYZIDJOOZNOTOJ-ABUZLUSGSA-N
MW707.87 g/mol
LogP9.56
Rot. Bonds6

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

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 (PubChem CID 158939474) has the molecular formula C45H45N3O5 and a molecular weight of 707.87 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.

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
PubChem CID158939474
Molecular FormulaC45H45N3O5
Molecular Weight707.87 g/mol
Exact Mass707.34
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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(c4)C(=O)C=C(C4CCCN4C(=O)OCc4ccccc4)C5)ccc3c2)C1
InChIInChI=1S/C45H45N3O5/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/h4-6,9-10,13-18,21-22,24,26-27,40-41H,7-8,11-12,19-20,23,25,28H2,1-3H3/t40?,41-/m0/s1
InChIKeyAYZIDJOOZNOTOJ-ABUZLUSGSA-N
XLogP9.56
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 with MolForge

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Related Compounds

methyl 4-{[(3R,4S)-3-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-4-phenylpyrrolidin-1-yl]methyl}benzoate
CID 68913897
methyl 4-{[(3R,4S)-3-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-4-phenylpyrrolidin-1-yl]carbonyl}benzoate
CID 68916139
methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate
CID 90934595
tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate
CID 135163619
tert-butyl 4-[4-[3-ethoxycarbonyl-6-(4-methylphenyl)naphthalen-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158835308
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
benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone
CID 159775968
benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;methane
CID 160616700

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?
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 (CID 158939474) 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.
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?
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 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.
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?
The InChIKey is AYZIDJOOZNOTOJ-ABUZLUSGSA-N. The full InChI is InChI=1S/C45H45N3O5/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/h4-6,9-10,13-18,21-22,24,26-27,40-41H,7-8,11-12,19-20,23,25,28H2,1-3H3/t40?,41-/m0/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?
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 has a molecular weight of 707.87 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 158939474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).