methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C49H77N7O8S6 — CID 159405997

About methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 159405997) has the molecular formula C49H77N7O8S6 and a molecular weight of 1084.60 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 159405997
• Molecular Formula: C49H77N7O8S6
• Molecular Weight: 1084.60 g/mol
• Exact Mass: 1083.42
• IUPAC Name: methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1c1nc(-c3ccc(-c4ccc(-c5nc6[nH]c5COCCCCO[C@H]5C[C@@H]6N(C(=O)C(C)C(C)C)C5)cc4)cc3)c([nH]1)COCCCCO2)C(C)C.S.S.S.S.S.S
• InChI: InChI=1S/C49H65N7O8.6H2S/c1-29(2)31(5)47(57)55-25-36-23-40(55)45-50-38(27-61-19-7-9-21-63-36)43(52-45)34-15-11-32(12-16-34)33-13-17-35(18-14-33)44-39-28-62-20-8-10-22-64-37-24-41(46(51-39)53-44)56(26-37)48(58)42(30(3)4)54-49(59)60-6;;;;;;/h11-18,29-31,36-37,40-42H,7-10,19-28H2,1-6H3,(H,50,52)(H,51,53)(H,54,59);6*1H2/t31?,36-,37-,40-,41-,42-;;;;;;/m0....../s1
• InChIKey: LNYNTHHBBNEOQI-XHBJGCSWSA-N
• XLogP: 8.42
• TPSA: 173.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.60
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 159405997) is methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1c1nc(-c3ccc(-c4ccc(-c5nc6[nH]c5COCCCCO[C@H]5C[C@@H]6N(C(=O)C(C)C(C)C)C5)cc4)cc3)c([nH]1)COCCCCO2)C(C)C.S.S.S.S.S.S.

What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is LNYNTHHBBNEOQI-XHBJGCSWSA-N. The full InChI is InChI=1S/C49H65N7O8.6H2S/c1-29(2)31(5)47(57)55-25-36-23-40(55)45-50-38(27-61-19-7-9-21-63-36)43(52-45)34-15-11-32(12-16-34)33-13-17-35(18-14-33)44-39-28-62-20-8-10-22-64-37-24-41(46(51-39)53-44)56(26-37)48(58)42(30(3)4)54-49(59)60-6;;;;;;/h11-18,29-31,36-37,40-42H,7-10,19-28H2,1-6H3,(H,50,52)(H,51,53)(H,54,59);6*1H2/t31?,36-,37-,40-,41-,42-;;;;;;/m0....../s1.

What are the key properties of methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 1084.60 g/mol, XLogP of 8.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,5S)-14-[4-[4-[(2S,5S)-3-[(2S)-2,3-dimethylbutanoyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-14-yl]phenyl]phenyl]-6,11-dioxa-3,15,16-triazatricyclo[11.2.1.12,5]heptadeca-1(15),13-dien-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 159405997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).