2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide

C22H25ClN6O4 — CID 140567030

About 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide

2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide (PubChem CID 140567030) has the molecular formula C22H25ClN6O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide
• PubChem CID: 140567030
• Molecular Formula: C22H25ClN6O4
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide
• SMILES: NC(=O)c1cccc(-n2cnnn2)c1[C@@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1
• InChI: InChI=1S/C22H25ClN6O4/c23-14-9-28(19-16(30)10-33-20(14)19)22(32)17(12-5-2-1-3-6-12)18-13(21(24)31)7-4-8-15(18)29-11-25-26-27-29/h4,7-8,11-12,14,17,19-20H,1-3,5-6,9-10H2,(H2,24,31)/t14-,17-,19+,20+/m0/s1
• InChIKey: NDDBJYAQJVJZNF-GIPAHHNCSA-N
• XLogP: 1.21
• TPSA: 133.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide (CID 140567030) is 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide.

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

The canonical SMILES for 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide is NC(=O)c1cccc(-n2cnnn2)c1[C@@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1.

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

The InChIKey is NDDBJYAQJVJZNF-GIPAHHNCSA-N. The full InChI is InChI=1S/C22H25ClN6O4/c23-14-9-28(19-16(30)10-33-20(14)19)22(32)17(12-5-2-1-3-6-12)18-13(21(24)31)7-4-8-15(18)29-11-25-26-27-29/h4,7-8,11-12,14,17,19-20H,1-3,5-6,9-10H2,(H2,24,31)/t14-,17-,19+,20+/m0/s1.

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

2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide has a molecular weight of 472.93 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 140567030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).