3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide

C24H29N5O3 — CID 58253301

About 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide

3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide (PubChem CID 58253301) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
• PubChem CID: 58253301
• Molecular Formula: C24H29N5O3
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.23
• IUPAC Name: 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
• SMILES: C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H](C)c1cccc(C(N)=O)c1)C(=O)N1C2C[C@H]2C[C@H]1C#N
• InChI: InChI=1S/C24H29N5O3/c1-13(23(31)29-18(10-25)7-17-8-20(17)29)11-27-12-19-9-21(27)24(32)28(19)14(2)15-4-3-5-16(6-15)22(26)30/h3-6,13-14,17-21H,7-9,11-12H2,1-2H3,(H2,26,30)/t13-,14-,17+,18-,19+,20?,21+/m0/s1
• InChIKey: VDOWUAVPLVPPGN-QOSJCJCPSA-N
• XLogP: 1.28
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide?

The IUPAC name of 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide (CID 58253301) is 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide.

What is the SMILES notation for 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide?

The canonical SMILES for 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide is C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H](C)c1cccc(C(N)=O)c1)C(=O)N1C2C[C@H]2C[C@H]1C#N.

What is the InChIKey of 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide?

The InChIKey is VDOWUAVPLVPPGN-QOSJCJCPSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-13(23(31)29-18(10-25)7-17-8-20(17)29)11-27-12-19-9-21(27)24(32)28(19)14(2)15-4-3-5-16(6-15)22(26)30/h3-6,13-14,17-21H,7-9,11-12H2,1-2H3,(H2,26,30)/t13-,14-,17+,18-,19+,20?,21+/m0/s1.

What are the key properties of 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide?

3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide has a molecular weight of 435.53 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide is sourced from PubChem (CID 58253301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).