(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide

C23H37F2N5O5 — CID 167203423

About (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide (PubChem CID 167203423) has the molecular formula C23H37F2N5O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
• PubChem CID: 167203423
• Molecular Formula: C23H37F2N5O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.28
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)F)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C23H37F2N5O5/c1-12(2)9-16(20(32)28-15(11-26)10-14-7-8-27-19(14)31)29-21(33)17(30-22(34)18(24)25)13(3)35-23(4,5)6/h12-18H,7-10H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34)/t13-,14+,15+,16+,17+/m1/s1
• InChIKey: KDEVVSIHEKOFFL-XAJHFOFHSA-N
• XLogP: 1.01
• TPSA: 149.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide (CID 167203423) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)F)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide?

The InChIKey is KDEVVSIHEKOFFL-XAJHFOFHSA-N. The full InChI is InChI=1S/C23H37F2N5O5/c1-12(2)9-16(20(32)28-15(11-26)10-14-7-8-27-19(14)31)29-21(33)17(30-22(34)18(24)25)13(3)35-23(4,5)6/h12-18H,7-10H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34)/t13-,14+,15+,16+,17+/m1/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide?

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide has a molecular weight of 501.58 g/mol, XLogP of 1.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 167203423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).