9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate

C43H49N5O5 — CID 122192544

About 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate

9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 122192544) has the molecular formula C43H49N5O5 and a molecular weight of 715.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 122192544
• Molecular Formula: C43H49N5O5
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.37
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H49N5O5/c1-29(44-2)40(49)46-37(24-13-14-26-45-43(52)53-28-36-34-22-11-9-20-32(34)33-21-10-12-23-35(33)36)42(51)48-27-15-25-38(48)41(50)47-39(30-16-5-3-6-17-30)31-18-7-4-8-19-31/h3-12,16-23,29,36-39,44H,13-15,24-28H2,1-2H3,(H,45,52)(H,46,49)(H,47,50)/t29-,37-,38-/m0/s1
• InChIKey: SKDGVSHKHIHUQY-XHNBAOFPSA-N
• XLogP: 5.68
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.90
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate (CID 122192544) is 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate is CN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is SKDGVSHKHIHUQY-XHNBAOFPSA-N. The full InChI is InChI=1S/C43H49N5O5/c1-29(44-2)40(49)46-37(24-13-14-26-45-43(52)53-28-36-34-22-11-9-20-32(34)33-21-10-12-23-35(33)36)42(51)48-27-15-25-38(48)41(50)47-39(30-16-5-3-6-17-30)31-18-7-4-8-19-31/h3-12,16-23,29,36-39,44H,13-15,24-28H2,1-2H3,(H,45,52)(H,46,49)(H,47,50)/t29-,37-,38-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate?

9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 715.90 g/mol, XLogP of 5.68, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 122192544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).