tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate

C46H59N5O6 — CID 134279474

About tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 134279474) has the molecular formula C46H59N5O6 and a molecular weight of 778.01 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 134279474
• Molecular Formula: C46H59N5O6
• Molecular Weight: 778.01 g/mol
• Exact Mass: 777.45
• IUPAC Name: tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: C[C@@H](CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCN(C(=O)OC(C)(C)C)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C46H59N5O6/c1-30(49(5)44(54)56-29-38-36-19-10-8-17-34(36)35-18-9-11-20-37(35)38)28-47-41(32-23-26-50(27-24-32)45(55)57-46(2,3)4)43(53)51-25-13-22-40(51)42(52)48-39-21-12-15-31-14-6-7-16-33(31)39/h6-11,14,16-20,30,32,38-41,47H,12-13,15,21-29H2,1-5H3,(H,48,52)/t30-,39+,40-,41-/m0/s1
• InChIKey: VFPHZBQKZNACSV-PBRAGHLYSA-N
• XLogP: 7.05
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.01
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate (CID 134279474) is tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate is C[C@@H](CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCN(C(=O)OC(C)(C)C)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is VFPHZBQKZNACSV-PBRAGHLYSA-N. The full InChI is InChI=1S/C46H59N5O6/c1-30(49(5)44(54)56-29-38-36-19-10-8-17-34(36)35-18-9-11-20-37(35)38)28-47-41(32-23-26-50(27-24-32)45(55)57-46(2,3)4)43(53)51-25-13-22-40(51)42(52)48-39-21-12-15-31-14-6-7-16-33(31)39/h6-11,14,16-20,30,32,38-41,47H,12-13,15,21-29H2,1-5H3,(H,48,52)/t30-,39+,40-,41-/m0/s1.

What are the key properties of tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 778.01 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]amino]-2-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134279474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).