N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide

C27H37F2N5O2 — CID 70309383

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide (PubChem CID 70309383) has the molecular formula C27H37F2N5O2 and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide
• PubChem CID: 70309383
• Molecular Formula: C27H37F2N5O2
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.29
• IUPAC Name: N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide
• SMILES: CCC1(CCN(C)C2CC2)CN(C(=O)N[C@@H](CCC(F)(F)c2ccccc2)C(=O)NC2(C#N)CC2)C1
• InChI: InChI=1S/C27H37F2N5O2/c1-3-25(15-16-33(2)21-9-10-21)18-34(19-25)24(36)31-22(23(35)32-26(17-30)13-14-26)11-12-27(28,29)20-7-5-4-6-8-20/h4-8,21-22H,3,9-16,18-19H2,1-2H3,(H,31,36)(H,32,35)/t22-/m0/s1
• InChIKey: FWDYVVLVCAHRTR-QFIPXVFZSA-N
• XLogP: 4.01
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide (CID 70309383) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide is CCC1(CCN(C)C2CC2)CN(C(=O)N[C@@H](CCC(F)(F)c2ccccc2)C(=O)NC2(C#N)CC2)C1.

What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide?

The InChIKey is FWDYVVLVCAHRTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H37F2N5O2/c1-3-25(15-16-33(2)21-9-10-21)18-34(19-25)24(36)31-22(23(35)32-26(17-30)13-14-26)11-12-27(28,29)20-7-5-4-6-8-20/h4-8,21-22H,3,9-16,18-19H2,1-2H3,(H,31,36)(H,32,35)/t22-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide?

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-5,5-difluoro-1-oxo-5-phenylpentan-2-yl]-3-[2-[cyclopropyl(methyl)amino]ethyl]-3-ethylazetidine-1-carboxamide is sourced from PubChem (CID 70309383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).