[(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate

C50H50N6O9 — CID 101498338

About [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate

[(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate (PubChem CID 101498338) has the molecular formula C50H50N6O9 and a molecular weight of 878.98 g/mol. Its IUPAC name is [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate
• PubChem CID: 101498338
• Molecular Formula: C50H50N6O9
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.36
• IUPAC Name: [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CN([C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(=O)[C@H]1NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C50H50N6O9/c1-31(57)65-43-29-56(42(27-34-19-9-4-10-20-34)48(61)53-40(46(51)59)25-32-15-5-2-6-16-32)49(62)45(43)55-44(58)28-52-47(60)41(26-33-17-7-3-8-18-33)54-50(63)64-30-39-37-23-13-11-21-35(37)36-22-12-14-24-38(36)39/h2-24,39-43,45H,25-30H2,1H3,(H2,51,59)(H,52,60)(H,53,61)(H,54,63)(H,55,58)/t40-,41-,42-,43+,45-/m0/s1
• InChIKey: AUWQSDPTTFSDLC-PPTQUXCTSA-N
• XLogP: 3.34
• TPSA: 215.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate (CID 101498338) is [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1CN([C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(=O)[C@H]1NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate?

The InChIKey is AUWQSDPTTFSDLC-PPTQUXCTSA-N. The full InChI is InChI=1S/C50H50N6O9/c1-31(57)65-43-29-56(42(27-34-19-9-4-10-20-34)48(61)53-40(46(51)59)25-32-15-5-2-6-16-32)49(62)45(43)55-44(58)28-52-47(60)41(26-33-17-7-3-8-18-33)54-50(63)64-30-39-37-23-13-11-21-35(37)36-22-12-14-24-38(36)39/h2-24,39-43,45H,25-30H2,1H3,(H2,51,59)(H,52,60)(H,53,61)(H,54,63)(H,55,58)/t40-,41-,42-,43+,45-/m0/s1.

What are the key properties of [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate?

[(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 878.98 g/mol, XLogP of 3.34, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 101498338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).