methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C36H38N2O5S — CID 70091826

About methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70091826) has the molecular formula C36H38N2O5S and a molecular weight of 610.78 g/mol. Its IUPAC name is methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 70091826
• Molecular Formula: C36H38N2O5S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.25
• IUPAC Name: methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: COC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1
• InChI: InChI=1S/C36H38N2O5S/c1-24(2)20-32(38(36(41)42-3)34-29-17-9-7-15-27(29)28-16-8-10-18-30(28)34)35(40)37-31(21-25-12-5-4-6-13-25)33(39)23-44-22-26-14-11-19-43-26/h4-19,24,31-32,34H,20-23H2,1-3H3,(H,37,40)/t31-,32-/m0/s1
• InChIKey: VCLQDJKTUMKPQA-ACHIHNKUSA-N
• XLogP: 7.06
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 70091826) is methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccco1.

What is the InChIKey of methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is VCLQDJKTUMKPQA-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H38N2O5S/c1-24(2)20-32(38(36(41)42-3)34-29-17-9-7-15-27(29)28-16-8-10-18-30(28)34)35(40)37-31(21-25-12-5-4-6-13-25)33(39)23-44-22-26-14-11-19-43-26/h4-19,24,31-32,34H,20-23H2,1-3H3,(H,37,40)/t31-,32-/m0/s1.

What are the key properties of methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 610.78 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-(9H-fluoren-9-yl)-N-[(2S)-1-[[(2S)-4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70091826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).