(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide

C31H37N3O — CID 134338719

IUPAC(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(C[C@H](N)C(=O)N(C2CC2)C2CCNc3ccc(Cc4ccccc4)cc32)c(C)c1
InChIInChI=1S/C31H37N3O/c1-20-15-21(2)26(22(3)16-20)19-28(32)31(35)34(25-10-11-25)30-13-14-33-29-12-9-24(18-27(29)30)17-23-7-5-4-6-8-23/h4-9,12,15-16,18,25,28,30,33H,10-11,13-14,17,19,32H2,1-3H3/t28-,30?/m0/s1
InChIKeyADGCJKDEQHKOTL-MBCWZBCWSA-N
MW467.66 g/mol
LogP5.62
Rot. Bonds7

About (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide

(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide (PubChem CID 134338719) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide
PubChem CID134338719
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(C[C@H](N)C(=O)N(C2CC2)C2CCNc3ccc(Cc4ccccc4)cc32)c(C)c1
InChIInChI=1S/C31H37N3O/c1-20-15-21(2)26(22(3)16-20)19-28(32)31(35)34(25-10-11-25)30-13-14-33-29-12-9-24(18-27(29)30)17-23-7-5-4-6-8-23/h4-9,12,15-16,18,25,28,30,33H,10-11,13-14,17,19,32H2,1-3H3/t28-,30?/m0/s1
InChIKeyADGCJKDEQHKOTL-MBCWZBCWSA-N
XLogP5.62
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide (CID 134338719) is (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(C[C@H](N)C(=O)N(C2CC2)C2CCNc3ccc(Cc4ccccc4)cc32)c(C)c1.
What is the InChIKey of (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is ADGCJKDEQHKOTL-MBCWZBCWSA-N. The full InChI is InChI=1S/C31H37N3O/c1-20-15-21(2)26(22(3)16-20)19-28(32)31(35)34(25-10-11-25)30-13-14-33-29-12-9-24(18-27(29)30)17-23-7-5-4-6-8-23/h4-9,12,15-16,18,25,28,30,33H,10-11,13-14,17,19,32H2,1-3H3/t28-,30?/m0/s1.
What are the key properties of (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 467.66 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 134338719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).