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

C28H41N5O4 — CID 68514687

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

N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 68514687) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide
• PubChem CID: 68514687
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide
• SMILES: CC(C)C1CNCCN1c1ccc(C(=O)N[C@H](C(=O)N2C[C@H](N)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)cc1
• InChI: InChI=1S/C28H41N5O4/c1-17(2)22-14-30-12-13-32(22)20-10-8-19(9-11-20)27(35)31-24(18-6-4-3-5-7-18)28(36)33-15-21(29)26-25(33)23(34)16-37-26/h8-11,17-18,21-22,24-26,30H,3-7,12-16,29H2,1-2H3,(H,31,35)/t21-,22?,24-,25+,26+/m0/s1
• InChIKey: ZNXPNEDGSCPMAA-HSABUMKMSA-N
• XLogP: 1.31
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide (CID 68514687) is N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide is CC(C)C1CNCCN1c1ccc(C(=O)N[C@H](C(=O)N2C[C@H](N)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)cc1.

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

The InChIKey is ZNXPNEDGSCPMAA-HSABUMKMSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-17(2)22-14-30-12-13-32(22)20-10-8-19(9-11-20)27(35)31-24(18-6-4-3-5-7-18)28(36)33-15-21(29)26-25(33)23(34)16-37-26/h8-11,17-18,21-22,24-26,30H,3-7,12-16,29H2,1-2H3,(H,31,35)/t21-,22?,24-,25+,26+/m0/s1.

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

N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 511.67 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(2-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68514687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).