(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

C31H36N4O3 — CID 11306830

IUPAC(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(C/C=C/c2ccncc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C31H36N4O3/c1-22(2)19-28-31(38)35(18-14-29(36)34(28)17-6-7-23-12-15-33-16-13-23)27(30(37)32-3)21-24-10-11-25-8-4-5-9-26(25)20-24/h4-13,15-16,20,22,27-28H,14,17-19,21H2,1-3H3,(H,32,37)/b7-6+/t27-,28-/m0/s1
InChIKeyAQMLUIURUPLBCR-ZPGBJXAKSA-N
MW512.65 g/mol
LogP4.08
Rot. Bonds9

About (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (PubChem CID 11306830) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
PubChem CID11306830
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
SMILESCNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(C/C=C/c2ccncc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C31H36N4O3/c1-22(2)19-28-31(38)35(18-14-29(36)34(28)17-6-7-23-12-15-33-16-13-23)27(30(37)32-3)21-24-10-11-25-8-4-5-9-26(25)20-24/h4-13,15-16,20,22,27-28H,14,17-19,21H2,1-3H3,(H,32,37)/b7-6+/t27-,28-/m0/s1
InChIKeyAQMLUIURUPLBCR-ZPGBJXAKSA-N
XLogP4.08
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (CID 11306830) is (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(C/C=C/c2ccncc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The InChIKey is AQMLUIURUPLBCR-ZPGBJXAKSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-22(2)19-28-31(38)35(18-14-29(36)34(28)17-6-7-23-12-15-33-16-13-23)27(30(37)32-3)21-24-10-11-25-8-4-5-9-26(25)20-24/h4-13,15-16,20,22,27-28H,14,17-19,21H2,1-3H3,(H,32,37)/b7-6+/t27-,28-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide has a molecular weight of 512.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(E)-3-pyridin-4-ylprop-2-enyl]-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 11306830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).