[1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate

C33H45N5O5 — CID 129107008

About [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate

[1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate (PubChem CID 129107008) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
• PubChem CID: 129107008
• Molecular Formula: C33H45N5O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.34
• IUPAC Name: [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
• SMILES: CCc1ccc2ccc(/C=C/C3(C(=O)OC(C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(N)=O)N4)C(C)C)CCCCC3)cc2n1
• InChI: InChI=1S/C33H45N5O5/c1-5-25-14-13-24-12-11-23(20-27(24)36-25)15-18-33(16-7-6-8-17-33)32(42)43-28(21(2)3)30(40)35-22(4)31(41)38-19-9-10-26(37-38)29(34)39/h11-15,18,20-22,26,28,37H,5-10,16-17,19H2,1-4H3,(H2,34,39)(H,35,40)/b18-15+/t22-,26-,28?/m0/s1
• InChIKey: RCWPOZFOHIZVHS-IPEPFJDISA-N
• XLogP: 3.81
• TPSA: 143.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate?

The IUPAC name of [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate (CID 129107008) is [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate?

The canonical SMILES for [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate is CCc1ccc2ccc(/C=C/C3(C(=O)OC(C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(N)=O)N4)C(C)C)CCCCC3)cc2n1.

What is the InChIKey of [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate?

The InChIKey is RCWPOZFOHIZVHS-IPEPFJDISA-N. The full InChI is InChI=1S/C33H45N5O5/c1-5-25-14-13-24-12-11-23(20-27(24)36-25)15-18-33(16-7-6-8-17-33)32(42)43-28(21(2)3)30(40)35-22(4)31(41)38-19-9-10-26(37-38)29(34)39/h11-15,18,20-22,26,28,37H,5-10,16-17,19H2,1-4H3,(H2,34,39)(H,35,40)/b18-15+/t22-,26-,28?/m0/s1.

What are the key properties of [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate?

[1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate has a molecular weight of 591.75 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-1-[(3S)-3-carbamoyldiazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] 1-[(E)-2-(2-ethylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 129107008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).