9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate

C48H41N5O3 — CID 126558984

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate (PubChem CID 126558984) has the molecular formula C48H41N5O3 and a molecular weight of 735.89 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126558984
• Molecular Formula: C48H41N5O3
• Molecular Weight: 735.89 g/mol
• Exact Mass: 735.32
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate
• SMILES: O=C(N[C@H](CCc1ccc2ccccc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C48H41N5O3/c54-47(52-44(27-35-28-49-42-21-11-10-16-36(35)42)46-50-29-45(51-46)33-13-2-1-3-14-33)43(25-23-31-22-24-32-12-4-5-15-34(32)26-31)53-48(55)56-30-41-39-19-8-6-17-37(39)38-18-7-9-20-40(38)41/h1-22,24,26,28-29,41,43-44,49H,23,25,27,30H2,(H,50,51)(H,52,54)(H,53,55)/t43-,44-/m1/s1
• InChIKey: QLPVTFYLKLUICT-NDOUMJCMSA-N
• XLogP: 9.65
• TPSA: 111.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.89
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate (CID 126558984) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate is O=C(N[C@H](CCc1ccc2ccccc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate?

The InChIKey is QLPVTFYLKLUICT-NDOUMJCMSA-N. The full InChI is InChI=1S/C48H41N5O3/c54-47(52-44(27-35-28-49-42-21-11-10-16-36(35)42)46-50-29-45(51-46)33-13-2-1-3-14-33)43(25-23-31-22-24-32-12-4-5-15-34(32)26-31)53-48(55)56-30-41-39-19-8-6-17-37(39)38-18-7-9-20-40(38)41/h1-22,24,26,28-29,41,43-44,49H,23,25,27,30H2,(H,50,51)(H,52,54)(H,53,55)/t43-,44-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate has a molecular weight of 735.89 g/mol, XLogP of 9.65, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-4-naphthalen-2-yl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126558984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).