9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C31H34N4O5 — CID 102250423

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 102250423) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 102250423
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCC(NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C31H34N4O5/c1-3-26(30(38)35-27(28(32)36)17-20-11-5-4-6-12-20)34-29(37)19(2)33-31(39)40-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,19,25-27H,3,17-18H2,1-2H3,(H2,32,36)(H,33,39)(H,34,37)(H,35,38)/t19-,26?,27-/m0/s1
• InChIKey: BLJNZUUHTGPKTN-RXFXBGCGSA-N
• XLogP: 3.02
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 102250423) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCC(NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is BLJNZUUHTGPKTN-RXFXBGCGSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-3-26(30(38)35-27(28(32)36)17-20-11-5-4-6-12-20)34-29(37)19(2)33-31(39)40-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,19,25-27H,3,17-18H2,1-2H3,(H2,32,36)(H,33,39)(H,34,37)(H,35,38)/t19-,26?,27-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 102250423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).