(2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide

C28H29N3O2 — CID 67702062

IUPAC(2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide
SMILESCC(=O)N(c1ccc2ccccc2c1)[C@@H](Cc1ccc(C#N)cc1)C(=O)N(C)C1CCCC1
InChIInChI=1S/C28H29N3O2/c1-20(32)31(26-16-15-23-7-3-4-8-24(23)18-26)27(17-21-11-13-22(19-29)14-12-21)28(33)30(2)25-9-5-6-10-25/h3-4,7-8,11-16,18,25,27H,5-6,9-10,17H2,1-2H3/t27-/m0/s1
InChIKeyQNPBWTHGMYPTFI-MHZLTWQESA-N
MW439.56 g/mol
LogP5.08
Rot. Bonds6

About (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide

(2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide (PubChem CID 67702062) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide
PubChem CID67702062
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide
SMILESCC(=O)N(c1ccc2ccccc2c1)[C@@H](Cc1ccc(C#N)cc1)C(=O)N(C)C1CCCC1
InChIInChI=1S/C28H29N3O2/c1-20(32)31(26-16-15-23-7-3-4-8-24(23)18-26)27(17-21-11-13-22(19-29)14-12-21)28(33)30(2)25-9-5-6-10-25/h3-4,7-8,11-16,18,25,27H,5-6,9-10,17H2,1-2H3/t27-/m0/s1
InChIKeyQNPBWTHGMYPTFI-MHZLTWQESA-N
XLogP5.08
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide?
The IUPAC name of (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide (CID 67702062) is (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide is CC(=O)N(c1ccc2ccccc2c1)[C@@H](Cc1ccc(C#N)cc1)C(=O)N(C)C1CCCC1.
What is the InChIKey of (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide?
The InChIKey is QNPBWTHGMYPTFI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20(32)31(26-16-15-23-7-3-4-8-24(23)18-26)27(17-21-11-13-22(19-29)14-12-21)28(33)30(2)25-9-5-6-10-25/h3-4,7-8,11-16,18,25,27H,5-6,9-10,17H2,1-2H3/t27-/m0/s1.
What are the key properties of (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide?
(2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide has a molecular weight of 439.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(naphthalen-2-yl)amino]-3-(4-cyanophenyl)-N-cyclopentyl-N-methylpropanamide is sourced from PubChem (CID 67702062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).