(2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C29H31N3O3 — CID 50985914

IUPAC(2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C29H31N3O3/c1-30(20-21-10-3-2-4-11-21)28(34)25-16-8-19-32(25)29(35)26-17-9-18-31(26)27(33)24-15-7-13-22-12-5-6-14-23(22)24/h2-7,10-15,25-26H,8-9,16-20H2,1H3/t25-,26-/m0/s1
InChIKeyJQCDTJYIKWJUBS-UIOOFZCWSA-N
MW469.59 g/mol
LogP4.09
Rot. Bonds5

About (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 50985914) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID50985914
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C29H31N3O3/c1-30(20-21-10-3-2-4-11-21)28(34)25-16-8-19-32(25)29(35)26-17-9-18-31(26)27(33)24-15-7-13-22-12-5-6-14-23(22)24/h2-7,10-15,25-26H,8-9,16-20H2,1H3/t25-,26-/m0/s1
InChIKeyJQCDTJYIKWJUBS-UIOOFZCWSA-N
XLogP4.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 50985914) is (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12.
What is the InChIKey of (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JQCDTJYIKWJUBS-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-30(20-21-10-3-2-4-11-21)28(34)25-16-8-19-32(25)29(35)26-17-9-18-31(26)27(33)24-15-7-13-22-12-5-6-14-23(22)24/h2-7,10-15,25-26H,8-9,16-20H2,1H3/t25-,26-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-methyl-1-[(2S)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).