methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane

C42H59N7O5S4 — CID 158604659

About methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane

methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane (PubChem CID 158604659) has the molecular formula C42H59N7O5S4 and a molecular weight of 870.25 g/mol. Its IUPAC name is methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]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-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane
• PubChem CID: 158604659
• Molecular Formula: C42H59N7O5S4
• Molecular Weight: 870.25 g/mol
• Exact Mass: 869.35
• IUPAC Name: methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]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(C#Cc4cc5c6nc([nH]c6c4)C4CCCN4C(=O)[C@@H](C)CCCCC5)cc3)[nH]2)NC1=O.S.S.S.S
• InChI: InChI=1S/C42H51N7O5.4H2S/c1-27-10-5-3-6-11-31-24-29(25-34-37(31)48-39(44-34)36-13-9-21-49(36)41(27)51)15-14-28-16-18-30(19-17-28)35-26-43-38(45-35)32-20-23-54-22-8-4-7-12-33(40(50)46-32)47-42(52)53-2;;;;/h16-19,24-27,32-33,36H,3-13,20-23H2,1-2H3,(H,43,45)(H,44,48)(H,46,50)(H,47,52);4*1H2/t27-,32-,33-,36?;;;;/m0..../s1
• InChIKey: HWBIJPWVGTZGOM-WNUYIEKESA-N
• XLogP: 7.08
• TPSA: 154.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.25
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]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-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane (CID 158604659) is methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]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-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]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-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]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(C#Cc4cc5c6nc([nH]c6c4)C4CCCN4C(=O)[C@@H](C)CCCCC5)cc3)[nH]2)NC1=O.S.S.S.S.

What is the InChIKey of methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane?

The InChIKey is HWBIJPWVGTZGOM-WNUYIEKESA-N. The full InChI is InChI=1S/C42H51N7O5.4H2S/c1-27-10-5-3-6-11-31-24-29(25-34-37(31)48-39(44-34)36-13-9-21-49(36)41(27)51)15-14-28-16-18-30(19-17-28)35-26-43-38(45-35)32-20-23-54-22-8-4-7-12-33(40(50)46-32)47-42(52)53-2;;;;/h16-19,24-27,32-33,36H,3-13,20-23H2,1-2H3,(H,43,45)(H,44,48)(H,46,50)(H,47,52);4*1H2/t27-,32-,33-,36?;;;;/m0..../s1.

What are the key properties of methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane?

methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane has a molecular weight of 870.25 g/mol, XLogP of 7.08, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S,7S)-4-[5-[4-[2-[(8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate;sulfane is sourced from PubChem (CID 158604659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).