[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C47H53N3O7S — CID 6605809

About [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 6605809) has the molecular formula C47H53N3O7S and a molecular weight of 804.02 g/mol. Its IUPAC name is [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 6605809
• Molecular Formula: C47H53N3O7S
• Molecular Weight: 804.02 g/mol
• Exact Mass: 803.36
• IUPAC Name: [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H](CSCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C47H53N3O7S/c1-3-5-25-43(50-47(55)57-30-42-40-23-14-12-21-38(40)39-22-13-15-24-41(39)42)46(54)56-29-37(32-58-31-34-19-10-7-11-20-34)49-45(53)35(16-4-2)27-44(52)48-36(28-51)26-33-17-8-6-9-18-33/h3-4,6-15,17-24,35-37,42-43,51H,1-2,5,16,25-32H2,(H,48,52)(H,49,53)(H,50,55)/t35-,36-,37-,43+/m1/s1
• InChIKey: ZSORBXUISAITQZ-SSIRVMLHSA-N
• XLogP: 7.12
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.02
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 6605809) is [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H](CSCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1.

What is the InChIKey of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is ZSORBXUISAITQZ-SSIRVMLHSA-N. The full InChI is InChI=1S/C47H53N3O7S/c1-3-5-25-43(50-47(55)57-30-42-40-23-14-12-21-38(40)39-22-13-15-24-41(39)42)46(54)56-29-37(32-58-31-34-19-10-7-11-20-34)49-45(53)35(16-4-2)27-44(52)48-36(28-51)26-33-17-8-6-9-18-33/h3-4,6-15,17-24,35-37,42-43,51H,1-2,5,16,25-32H2,(H,48,52)(H,49,53)(H,50,55)/t35-,36-,37-,43+/m1/s1.

What are the key properties of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 804.02 g/mol, XLogP of 7.12, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 6605809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).