[(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate

C60H68N4O8S — CID 160517731

About [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate

[(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate (PubChem CID 160517731) has the molecular formula C60H68N4O8S and a molecular weight of 1005.29 g/mol. Its IUPAC name is [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
• PubChem CID: 160517731
• Molecular Formula: C60H68N4O8S
• Molecular Weight: 1005.29 g/mol
• Exact Mass: 1004.48
• IUPAC Name: [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
• SMILES: C/C=C(\NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@H](C(=O)O[C@@H](/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)=O)C(C)C
• InChI: InChI=1S/C60H68N4O8S/c1-8-51(62-57(68)53(39(3)4)64-59(70)71-38-50-48-34-21-19-32-46(48)47-33-20-22-35-49(47)50)55(66)61-52(9-2)56(67)63-54(40(5)6)58(69)72-45(37-41(7)65)31-23-24-36-73-60(42-25-13-10-14-26-42,43-27-15-11-16-28-43)44-29-17-12-18-30-44/h9-23,25-35,39-40,45,50-51,53-54H,8,24,36-38H2,1-7H3,(H,61,66)(H,62,68)(H,63,67)(H,64,70)/b31-23+,52-9-/t45-,51+,53-,54-/m0/s1
• InChIKey: DPFWCSQALFQADM-DHPPOFNMSA-N
• XLogP: 10.17
• TPSA: 169.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.29
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate?

The IUPAC name of [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate (CID 160517731) is [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate.

What is the SMILES notation for [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate?

The canonical SMILES for [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate is C/C=C(\NC(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@H](C(=O)O[C@@H](/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)=O)C(C)C.

What is the InChIKey of [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate?

The InChIKey is DPFWCSQALFQADM-DHPPOFNMSA-N. The full InChI is InChI=1S/C60H68N4O8S/c1-8-51(62-57(68)53(39(3)4)64-59(70)71-38-50-48-34-21-19-32-46(48)47-33-20-22-35-49(47)50)55(66)61-52(9-2)56(67)63-54(40(5)6)58(69)72-45(37-41(7)65)31-23-24-36-73-60(42-25-13-10-14-26-42,43-27-15-11-16-28-43)44-29-17-12-18-30-44/h9-23,25-35,39-40,45,50-51,53-54H,8,24,36-38H2,1-7H3,(H,61,66)(H,62,68)(H,63,67)(H,64,70)/b31-23+,52-9-/t45-,51+,53-,54-/m0/s1.

What are the key properties of [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate?

[(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate has a molecular weight of 1005.29 g/mol, XLogP of 10.17, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 160517731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).