tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate

C58H66N6O9S — CID 126546538

About tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 126546538) has the molecular formula C58H66N6O9S and a molecular weight of 1023.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 126546538
• Molecular Formula: C58H66N6O9S
• Molecular Weight: 1023.27 g/mol
• Exact Mass: 1022.46
• IUPAC Name: tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)Nc2ccccc2)cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C58H66N6O9S/c1-56(2,3)72-54(69)63-47(36-37-59-53(68)71-46-34-32-40(33-35-46)38-48(64-55(70)73-57(4,5)6)51(66)60-44-28-18-10-19-29-44)50(65)62-49(52(67)61-45-30-20-11-21-31-45)39-74-58(41-22-12-7-13-23-41,42-24-14-8-15-25-42)43-26-16-9-17-27-43/h7-35,47-49,52,61,67H,36-39H2,1-6H3,(H,59,68)(H,60,66)(H,62,65)(H,63,69)(H,64,70)/t47-,48-,49-,52?/m0/s1
• InChIKey: CNZKKKFNFNNDGV-OMMCIUOMSA-N
• XLogP: 9.77
• TPSA: 205.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.27
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 126546538) is tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)Nc2ccccc2)cc1)C(=O)Nc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is CNZKKKFNFNNDGV-OMMCIUOMSA-N. The full InChI is InChI=1S/C58H66N6O9S/c1-56(2,3)72-54(69)63-47(36-37-59-53(68)71-46-34-32-40(33-35-46)38-48(64-55(70)73-57(4,5)6)51(66)60-44-28-18-10-19-29-44)50(65)62-49(52(67)61-45-30-20-11-21-31-45)39-74-58(41-22-12-7-13-23-41,42-24-14-8-15-25-42)43-26-16-9-17-27-43/h7-35,47-49,52,61,67H,36-39H2,1-6H3,(H,59,68)(H,60,66)(H,62,65)(H,63,69)(H,64,70)/t47-,48-,49-,52?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 1023.27 g/mol, XLogP of 9.77, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-anilino-3-[4-[[(3S)-4-[[(2R)-1-anilino-1-hydroxy-3-tritylsulfanylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamoyloxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126546538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).