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

C28H41N5O4 — CID 68510644

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

N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 68510644) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
• PubChem CID: 68510644
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
• SMILES: CCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@@H](N)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1
• InChI: InChI=1S/C28H41N5O4/c1-2-12-31-13-15-32(16-14-31)21-10-8-20(9-11-21)27(35)30-24(19-6-4-3-5-7-19)28(36)33-17-22(29)26-25(33)23(34)18-37-26/h8-11,19,22,24-26H,2-7,12-18,29H2,1H3,(H,30,35)/t22-,24+,25-,26-/m1/s1
• InChIKey: DCLLVIUROYWHMK-BIGMCNFVSA-N
• XLogP: 1.40
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (CID 68510644) is N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@@H](N)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1.

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

The InChIKey is DCLLVIUROYWHMK-BIGMCNFVSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-2-12-31-13-15-32(16-14-31)21-10-8-20(9-11-21)27(35)30-24(19-6-4-3-5-7-19)28(36)33-17-22(29)26-25(33)23(34)18-37-26/h8-11,19,22,24-26H,2-7,12-18,29H2,1H3,(H,30,35)/t22-,24+,25-,26-/m1/s1.

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

N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 511.67 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68510644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).