tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate

C50H54N4O7S — CID 59222902

About tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 59222902) has the molecular formula C50H54N4O7S and a molecular weight of 855.07 g/mol. Its IUPAC name is tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 59222902
• Molecular Formula: C50H54N4O7S
• Molecular Weight: 855.07 g/mol
• Exact Mass: 854.37
• IUPAC Name: tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O
• InChI: InChI=1S/C50H54N4O7S/c1-6-42(45(56)53-44(33(2)55)32-62-50(34-20-10-7-11-21-34,35-22-12-8-13-23-35)36-24-14-9-15-25-36)52-46(57)43(54-48(59)61-49(3,4)5)30-51-47(58)60-31-41-39-28-18-16-26-37(39)38-27-17-19-29-40(38)41/h7-29,41-44H,6,30-32H2,1-5H3,(H,51,58)(H,52,57)(H,53,56)(H,54,59)/t42-,43?,44-/m0/s1
• InChIKey: IGCBWQPXPFMRTD-NFPRROPRSA-N
• XLogP: 8.11
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.07
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate (CID 59222902) is tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate is CC[C@H](NC(=O)C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)=O.

What is the InChIKey of tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is IGCBWQPXPFMRTD-NFPRROPRSA-N. The full InChI is InChI=1S/C50H54N4O7S/c1-6-42(45(56)53-44(33(2)55)32-62-50(34-20-10-7-11-21-34,35-22-12-8-13-23-35)36-24-14-9-15-25-36)52-46(57)43(54-48(59)61-49(3,4)5)30-51-47(58)60-31-41-39-28-18-16-26-37(39)38-27-17-19-29-40(38)41/h7-29,41-44H,6,30-32H2,1-5H3,(H,51,58)(H,52,57)(H,53,56)(H,54,59)/t42-,43?,44-/m0/s1.

What are the key properties of tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate?

tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 855.07 g/mol, XLogP of 8.11, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 59222902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).