9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C35H40N4O5 — CID 66792132

About 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 66792132) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 66792132
• Molecular Formula: C35H40N4O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.30
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](CO)NC(=O)OCC3c4ccccc4-c4ccccc43)C2)nc2ccccc21
• InChI: InChI=1S/C35H40N4O5/c1-43-19-9-18-39-32-16-7-6-15-31(32)37-34(39)24-10-8-17-38(21-24)33(41)20-25(22-40)36-35(42)44-23-30-28-13-4-2-11-26(28)27-12-3-5-14-29(27)30/h2-7,11-16,24-25,30,40H,8-10,17-23H2,1H3,(H,36,42)/t24-,25+/m1/s1
• InChIKey: BZPRGRJEAFXVKA-RPBOFIJWSA-N
• XLogP: 5.07
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 66792132) is 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](CO)NC(=O)OCC3c4ccccc4-c4ccccc43)C2)nc2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is BZPRGRJEAFXVKA-RPBOFIJWSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-43-19-9-18-39-32-16-7-6-15-31(32)37-34(39)24-10-8-17-38(21-24)33(41)20-25(22-40)36-35(42)44-23-30-28-13-4-2-11-26(28)27-12-3-5-14-29(27)30/h2-7,11-16,24-25,30,40H,8-10,17-23H2,1H3,(H,36,42)/t24-,25+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 596.73 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66792132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).