methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane

C27H36N4O4S2 — CID 160745865

About methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane

methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane (PubChem CID 160745865) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane
• PubChem CID: 160745865
• Molecular Formula: C27H36N4O4S2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.22
• IUPAC Name: methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3cccc(-c4ccccc4)c3)[nH]2)NC1=O.S.S
• InChI: InChI=1S/C27H32N4O4.2H2S/c1-34-27(33)31-23-13-6-3-7-15-35-16-14-22(30-26(23)32)25-28-18-24(29-25)21-12-8-11-20(17-21)19-9-4-2-5-10-19;;/h2,4-5,8-12,17-18,22-23H,3,6-7,13-16H2,1H3,(H,28,29)(H,30,32)(H,31,33);2*1H2/t22-,23-;;/m0../s1
• InChIKey: RWEKFEOKTNSYBY-YPSJUKSRSA-N
• XLogP: 4.83
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane (CID 160745865) is methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane is COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3cccc(-c4ccccc4)c3)[nH]2)NC1=O.S.S.

What is the InChIKey of methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane?

The InChIKey is RWEKFEOKTNSYBY-YPSJUKSRSA-N. The full InChI is InChI=1S/C27H32N4O4.2H2S/c1-34-27(33)31-23-13-6-3-7-15-35-16-14-22(30-26(23)32)25-28-18-24(29-25)21-12-8-11-20(17-21)19-9-4-2-5-10-19;;/h2,4-5,8-12,17-18,22-23H,3,6-7,13-16H2,1H3,(H,28,29)(H,30,32)(H,31,33);2*1H2/t22-,23-;;/m0../s1.

What are the key properties of methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane?

methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane has a molecular weight of 544.74 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S,7S)-6-oxo-4-[5-(3-phenylphenyl)-1H-imidazol-2-yl]-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane is sourced from PubChem (CID 160745865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).