N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide

C28H41N3O4S — CID 68508044

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

N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide (PubChem CID 68508044) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
• PubChem CID: 68508044
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
• SMILES: CCCN1CCC(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](SC)[C@H]4OCC(=O)[C@H]43)[C@@H](C)CC)cc2)CC1
• InChI: InChI=1S/C28H41N3O4S/c1-5-13-30-14-11-20(12-15-30)19-7-9-21(10-8-19)27(33)29-24(18(3)6-2)28(34)31-16-23(36-4)26-25(31)22(32)17-35-26/h7-10,18,20,23-26H,5-6,11-17H2,1-4H3,(H,29,33)/t18-,23-,24-,25+,26+/m0/s1
• InChIKey: UOZAIDVRGYPOFX-RXZDJQSYSA-N
• XLogP: 3.33
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide (CID 68508044) is N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide.

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

The canonical SMILES for N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide is CCCN1CCC(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](SC)[C@H]4OCC(=O)[C@H]43)[C@@H](C)CC)cc2)CC1.

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

The InChIKey is UOZAIDVRGYPOFX-RXZDJQSYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-5-13-30-14-11-20(12-15-30)19-7-9-21(10-8-19)27(33)29-24(18(3)6-2)28(34)31-16-23(36-4)26-25(31)22(32)17-35-26/h7-10,18,20,23-26H,5-6,11-17H2,1-4H3,(H,29,33)/t18-,23-,24-,25+,26+/m0/s1.

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

N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide has a molecular weight of 515.72 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68508044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).