tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate

C46H58N4O7 — CID 77431646

About tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate (PubChem CID 77431646) has the molecular formula C46H58N4O7 and a molecular weight of 778.99 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate
• PubChem CID: 77431646
• Molecular Formula: C46H58N4O7
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.43
• IUPAC Name: tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(OCCC(C)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)NC1CC(C(=O)N2CCCC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C46H58N4O7/c1-30(32-18-23-49(24-19-32)44(53)57-46(3,4)5)20-25-55-34-16-17-35(31(2)26-34)42(51)47-33-27-41(43(52)48-21-10-11-22-48)50(28-33)45(54)56-29-40-38-14-8-6-12-36(38)37-13-7-9-15-39(37)40/h6-9,12-17,26,30,32-33,40-41H,10-11,18-25,27-29H2,1-5H3,(H,47,51)
• InChIKey: ANNTXSAQMPGNQN-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate (CID 77431646) is tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate is Cc1cc(OCCC(C)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)NC1CC(C(=O)N2CCCC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate?

The InChIKey is ANNTXSAQMPGNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O7/c1-30(32-18-23-49(24-19-32)44(53)57-46(3,4)5)20-25-55-34-16-17-35(31(2)26-34)42(51)47-33-27-41(43(52)48-21-10-11-22-48)50(28-33)45(54)56-29-40-38-14-8-6-12-36(38)37-13-7-9-15-39(37)40/h6-9,12-17,26,30,32-33,40-41H,10-11,18-25,27-29H2,1-5H3,(H,47,51).

What are the key properties of tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate has a molecular weight of 778.99 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 77431646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).