(2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide

C36H36N4O4 — CID 59940744

IUPAC(2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C(Cc1cccc2ccccc12)NC(=O)[C@@H]1CC(O)CN1C(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C36H36N4O4/c1-38-23-30(29-17-8-9-18-32(29)38)35(43)40-22-27(41)20-33(40)34(42)37-31(36(44)39(2)21-24-11-4-3-5-12-24)19-26-15-10-14-25-13-6-7-16-28(25)26/h3-18,23,27,31,33,41H,19-22H2,1-2H3,(H,37,42)/t27?,31?,33-/m0/s1
InChIKeyAKVGUUNWALEUBJ-ZTXRQEEXSA-N
MW588.71 g/mol
LogP4.29
Rot. Bonds8

About (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 59940744) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID59940744
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Name(2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C(Cc1cccc2ccccc12)NC(=O)[C@@H]1CC(O)CN1C(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C36H36N4O4/c1-38-23-30(29-17-8-9-18-32(29)38)35(43)40-22-27(41)20-33(40)34(42)37-31(36(44)39(2)21-24-11-4-3-5-12-24)19-26-15-10-14-25-13-6-7-16-28(25)26/h3-18,23,27,31,33,41H,19-22H2,1-2H3,(H,37,42)/t27?,31?,33-/m0/s1
InChIKeyAKVGUUNWALEUBJ-ZTXRQEEXSA-N
XLogP4.29
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide (CID 59940744) is (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)C(Cc1cccc2ccccc12)NC(=O)[C@@H]1CC(O)CN1C(=O)c1cn(C)c2ccccc12.
What is the InChIKey of (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is AKVGUUNWALEUBJ-ZTXRQEEXSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-38-23-30(29-17-8-9-18-32(29)38)35(43)40-22-27(41)20-33(40)34(42)37-31(36(44)39(2)21-24-11-4-3-5-12-24)19-26-15-10-14-25-13-6-7-16-28(25)26/h3-18,23,27,31,33,41H,19-22H2,1-2H3,(H,37,42)/t27?,31?,33-/m0/s1.
What are the key properties of (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[benzyl(methyl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59940744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).