(1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

C29H40F3N5O5 — CID 170152155

About (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 170152155) has the molecular formula C29H40F3N5O5 and a molecular weight of 595.66 g/mol. Its IUPAC name is (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 170152155
• Molecular Formula: C29H40F3N5O5
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.30
• IUPAC Name: (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC1C[C@@H]2C[C@H]1[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)N2C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C29H40F3N5O5/c1-13-4-18-9-19(13)21(25(40)35-20(23(33)38)8-17-2-3-34-24(17)39)37(18)26(41)22(36-27(42)29(30,31)32)28-10-14-5-15(11-28)7-16(6-14)12-28/h13-22H,2-12H2,1H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,42)/t13?,14?,15?,16?,17-,18+,19+,20-,21-,22+,28?/m0/s1
• InChIKey: NXXKXFMYLNFRLA-ZJDYFUHWSA-N
• XLogP: 1.37
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 170152155) is (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1C[C@@H]2C[C@H]1[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)N2C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is NXXKXFMYLNFRLA-ZJDYFUHWSA-N. The full InChI is InChI=1S/C29H40F3N5O5/c1-13-4-18-9-19(13)21(25(40)35-20(23(33)38)8-17-2-3-34-24(17)39)37(18)26(41)22(36-27(42)29(30,31)32)28-10-14-5-15(11-28)7-16(6-14)12-28/h13-22H,2-12H2,1H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,42)/t13?,14?,15?,16?,17-,18+,19+,20-,21-,22+,28?/m0/s1.

What are the key properties of (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 595.66 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 170152155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).