(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide

C33H34N4O3 — CID 10530375

IUPAC(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIInChI=1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1
InChIKeyXHGMEVWRFZNUOK-KYJUHHDHSA-N
MW534.66 g/mol
LogP5.22
Rot. Bonds8

About (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide

(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 10530375) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
PubChem CID10530375
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIInChI=1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1
InChIKeyXHGMEVWRFZNUOK-KYJUHHDHSA-N
XLogP5.22
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide (CID 10530375) is (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The InChIKey is XHGMEVWRFZNUOK-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide?
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 534.66 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 10530375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).