tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate

C28H37N5O4S2 — CID 142617320

About tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate

tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate (PubChem CID 142617320) has the molecular formula C28H37N5O4S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
• PubChem CID: 142617320
• Molecular Formula: C28H37N5O4S2
• Molecular Weight: 571.77 g/mol
• Exact Mass: 571.23
• IUPAC Name: tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
• SMILES: CSSC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cc2)cn1C
• InChI: InChI=1S/C28H37N5O4S2/c1-27(2,3)37-26(36)31-21-14-23(33(7)16-21)25(35)30-20-11-9-18(10-12-20)19-13-22(32(6)15-19)24(34)29-17-28(4,5)39-38-8/h9-16H,17H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)
• InChIKey: MBZNYVKNEINWLO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 106.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate (CID 142617320) is tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate is CSSC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cc2)cn1C.

What is the InChIKey of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate?

The InChIKey is MBZNYVKNEINWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S2/c1-27(2,3)37-26(36)31-21-14-23(33(7)16-21)25(35)30-20-11-9-18(10-12-20)19-13-22(32(6)15-19)24(34)29-17-28(4,5)39-38-8/h9-16H,17H2,1-8H3,(H,29,34)(H,30,35)(H,31,36).

What are the key properties of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate?

tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate has a molecular weight of 571.77 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate is sourced from PubChem (CID 142617320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).