methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane

C43H61N7O6S4 — CID 160524430

About methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane

methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane (PubChem CID 160524430) has the molecular formula C43H61N7O6S4 and a molecular weight of 900.27 g/mol. Its IUPAC name is methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane
• PubChem CID: 160524430
• Molecular Formula: C43H61N7O6S4
• Molecular Weight: 900.27 g/mol
• Exact Mass: 899.36
• IUPAC Name: methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4nc5[nH]c4COCCCC[C@H](C)C(=O)N4CCC[C@@H]54)cc3)cc2)[C@@H]2CCCN2C1=O.S.S.S.S
• InChI: InChI=1S/C43H53N7O6.4H2S/c1-27-9-3-5-23-55-25-33-37(47-39(44-33)35-11-7-21-49(35)41(27)51)30-17-13-28(14-18-30)29-15-19-31(20-16-29)38-34-26-56-24-6-4-10-32(46-43(53)54-2)42(52)50-22-8-12-36(50)40(45-34)48-38;;;;/h13-20,27,32,35-36H,3-12,21-26H2,1-2H3,(H,44,47)(H,45,48)(H,46,53);4*1H2/t27-,32-,35-,36-;;;;/m0..../s1
• InChIKey: QURYNHYUQNEULD-VQLCUZKNSA-N
• XLogP: 7.67
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.27
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane (CID 160524430) is methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane is COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4nc5[nH]c4COCCCC[C@H](C)C(=O)N4CCC[C@@H]54)cc3)cc2)[C@@H]2CCCN2C1=O.S.S.S.S.

What is the InChIKey of methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane?

The InChIKey is QURYNHYUQNEULD-VQLCUZKNSA-N. The full InChI is InChI=1S/C43H53N7O6.4H2S/c1-27-9-3-5-23-55-25-33-37(47-39(44-33)35-11-7-21-49(35)41(27)51)30-17-13-28(14-18-30)29-15-19-31(20-16-29)38-34-26-56-24-6-4-10-32(46-43(53)54-2)42(52)50-22-8-12-36(50)40(45-34)48-38;;;;/h13-20,27,32,35-36H,3-12,21-26H2,1-2H3,(H,44,47)(H,45,48)(H,46,53);4*1H2/t27-,32-,35-,36-;;;;/m0..../s1.

What are the key properties of methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane?

methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane has a molecular weight of 900.27 g/mol, XLogP of 7.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane is sourced from PubChem (CID 160524430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).