N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide

C29H41N3O4 — CID 68778738

About N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide

N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 68778738) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
• PubChem CID: 68778738
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
• SMILES: CC(C)N1CCC(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@@H]43)C3CCCCC3)cc2)CC1
• InChI: InChI=1S/C29H41N3O4/c1-19(2)31-15-12-21(13-16-31)20-8-10-23(11-9-20)28(34)30-26(22-6-4-3-5-7-22)29(35)32-17-14-25-27(32)24(33)18-36-25/h8-11,19,21-22,25-27H,3-7,12-18H2,1-2H3,(H,30,34)/t25-,26+,27+/m1/s1
• InChIKey: LEFZWWBOFAWCDD-PVHODMMVSA-N
• XLogP: 3.52
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide?

The IUPAC name of N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 68778738) is N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide.

What is the SMILES notation for N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide?

The canonical SMILES for N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide is CC(C)N1CCC(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@@H]43)C3CCCCC3)cc2)CC1.

What is the InChIKey of N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide?

The InChIKey is LEFZWWBOFAWCDD-PVHODMMVSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-19(2)31-15-12-21(13-16-31)20-8-10-23(11-9-20)28(34)30-26(22-6-4-3-5-7-22)29(35)32-17-14-25-27(32)24(33)18-36-25/h8-11,19,21-22,25-27H,3-7,12-18H2,1-2H3,(H,30,34)/t25-,26+,27+/m1/s1.

What are the key properties of N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide?

N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 495.66 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68778738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).