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

C38H48N6O6S2 — CID 160986915

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

methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane (PubChem CID 160986915) has the molecular formula C38H48N6O6S2 and a molecular weight of 748.97 g/mol. Its IUPAC name is methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane
• PubChem CID: 160986915
• Molecular Formula: C38H48N6O6S2
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.31
• IUPAC Name: methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc(-c4ccc(C(=O)Nc5ccc(N6CCOCC6)cc5)cc4)cc3)[nH]2)NC1=O.S.S
• InChI: InChI=1S/C38H44N6O6.2H2S/c1-48-38(47)43-33-5-3-2-4-21-49-22-18-32(42-37(33)46)35-39-25-34(41-35)28-10-6-26(7-11-28)27-8-12-29(13-9-27)36(45)40-30-14-16-31(17-15-30)44-19-23-50-24-20-44;;/h6-17,25,32-33H,2-5,18-24H2,1H3,(H,39,41)(H,40,45)(H,42,46)(H,43,47);2*1H2/t32-,33-;;/m0../s1
• InChIKey: TUCDLYGHXIPDST-VIZPSHFESA-N
• XLogP: 5.92
• TPSA: 146.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane (CID 160986915) is methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane.

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

The canonical SMILES for methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane is COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc(-c4ccc(C(=O)Nc5ccc(N6CCOCC6)cc5)cc4)cc3)[nH]2)NC1=O.S.S.

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

The InChIKey is TUCDLYGHXIPDST-VIZPSHFESA-N. The full InChI is InChI=1S/C38H44N6O6.2H2S/c1-48-38(47)43-33-5-3-2-4-21-49-22-18-32(42-37(33)46)35-39-25-34(41-35)28-10-6-26(7-11-28)27-8-12-29(13-9-27)36(45)40-30-14-16-31(17-15-30)44-19-23-50-24-20-44;;/h6-17,25,32-33H,2-5,18-24H2,1H3,(H,39,41)(H,40,45)(H,42,46)(H,43,47);2*1H2/t32-,33-;;/m0../s1.

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

methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane has a molecular weight of 748.97 g/mol, XLogP of 5.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S,7S)-4-[5-[4-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane is sourced from PubChem (CID 160986915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).