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

C25H41ClN6O4S4 — CID 160745829

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

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane (PubChem CID 160745829) has the molecular formula C25H41ClN6O4S4 and a molecular weight of 653.36 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane
• PubChem CID: 160745829
• Molecular Formula: C25H41ClN6O4S4
• Molecular Weight: 653.36 g/mol
• Exact Mass: 652.18
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane
• SMILES: C.CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1.S.S.S.S
• InChI: InChI=1S/C24H29ClN6O4.CH4.4H2S/c1-24(2)8-6-14(7-9-24)19(23(34)30-11-17(25)21-20(30)18(32)12-35-21)27-22(33)15-4-3-5-16(10-15)31-13-26-28-29-31;;;;;/h3-5,10,13-14,17,19-21H,6-9,11-12H2,1-2H3,(H,27,33);1H4;4*1H2/t17-,19-,20+,21+;;;;;/m0...../s1
• InChIKey: RWEHTCMNFAETDB-TWXLGKCUSA-N
• XLogP: 2.85
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.36
LogP ≤ 5	2.85
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 N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane?

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane (CID 160745829) is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane.

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

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane is C.CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1.S.S.S.S.

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

The InChIKey is RWEHTCMNFAETDB-TWXLGKCUSA-N. The full InChI is InChI=1S/C24H29ClN6O4.CH4.4H2S/c1-24(2)8-6-14(7-9-24)19(23(34)30-11-17(25)21-20(30)18(32)12-35-21)27-22(33)15-4-3-5-16(10-15)31-13-26-28-29-31;;;;;/h3-5,10,13-14,17,19-21H,6-9,11-12H2,1-2H3,(H,27,33);1H4;4*1H2/t17-,19-,20+,21+;;;;;/m0...../s1.

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

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane has a molecular weight of 653.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(4,4-dimethylcyclohexyl)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide;methane;sulfane is sourced from PubChem (CID 160745829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).