N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide

C29H39N3O4S — CID 68510498

About N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide

N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (PubChem CID 68510498) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• PubChem CID: 68510498
• Molecular Formula: C29H39N3O4S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.27
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• SMILES: CS[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(C3CCN(C4CC4)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H39N3O4S/c1-37-24-16-32(26-23(33)17-36-27(24)26)29(35)25(20-4-2-3-5-20)30-28(34)21-8-6-18(7-9-21)19-12-14-31(15-13-19)22-10-11-22/h6-9,19-20,22,24-27H,2-5,10-17H2,1H3,(H,30,34)/t24-,25-,26+,27+/m0/s1
• InChIKey: BDOSUPINQVNODL-GWMMUDDPSA-N
• XLogP: 3.23
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (CID 68510498) is N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is CS[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(C3CCN(C4CC4)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12.

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

The InChIKey is BDOSUPINQVNODL-GWMMUDDPSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-37-24-16-32(26-23(33)17-36-27(24)26)29(35)25(20-4-2-3-5-20)30-28(34)21-8-6-18(7-9-21)19-12-14-31(15-13-19)22-10-11-22/h6-9,19-20,22,24-27H,2-5,10-17H2,1H3,(H,30,34)/t24-,25-,26+,27+/m0/s1.

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

N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide has a molecular weight of 525.72 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68510498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).