N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide

C29H42N4O4 — CID 68511793

About N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide

N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (PubChem CID 68511793) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• PubChem CID: 68511793
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• SMILES: CN[C@H]1CN(C(=O)[C@H](CC(C)(C)C)NC(=O)c2ccc(C3CCN(C4CC4)CC3)cc2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H42N4O4/c1-29(2,3)15-22(28(36)33-16-23(30-4)26-25(33)24(34)17-37-26)31-27(35)20-7-5-18(6-8-20)19-11-13-32(14-12-19)21-9-10-21/h5-8,19,21-23,25-26,30H,9-17H2,1-4H3,(H,31,35)/t22-,23-,25+,26+/m0/s1
• InChIKey: FOPCBZSRJIVFKJ-IHBRBHLJSA-N
• XLogP: 2.33
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide?

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (CID 68511793) is N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is CN[C@H]1CN(C(=O)[C@H](CC(C)(C)C)NC(=O)c2ccc(C3CCN(C4CC4)CC3)cc2)[C@@H]2C(=O)CO[C@H]12.

What is the InChIKey of N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide?

The InChIKey is FOPCBZSRJIVFKJ-IHBRBHLJSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-29(2,3)15-22(28(36)33-16-23(30-4)26-25(33)24(34)17-37-26)31-27(35)20-7-5-18(6-8-20)19-11-13-32(14-12-19)21-9-10-21/h5-8,19,21-23,25-26,30H,9-17H2,1-4H3,(H,31,35)/t22-,23-,25+,26+/m0/s1.

What are the key properties of N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide?

N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide has a molecular weight of 510.68 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68511793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).