tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C45H57N3O3S — CID 67754267

IUPACtert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC[C@H](C)[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C45H57N3O3S/c1-9-32(2)40(47-37-27-25-33(26-28-37)43(3,4)5)41(49)46-30-38-29-39(31-48(38)42(50)51-44(6,7)8)52-45(34-19-13-10-14-20-34,35-21-15-11-16-22-35)36-23-17-12-18-24-36/h10-28,32,38-40,47H,9,29-31H2,1-8H3,(H,46,49)/t32-,38?,39?,40-/m0/s1
InChIKeyVXZQOYPOWHPBMC-LUUJKXMLSA-N
MW720.04 g/mol
LogP10.03
Rot. Bonds12

About tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 67754267) has the molecular formula C45H57N3O3S and a molecular weight of 720.04 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID67754267
Molecular FormulaC45H57N3O3S
Molecular Weight720.04 g/mol
Exact Mass719.41
IUPAC Nametert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC[C@H](C)[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C45H57N3O3S/c1-9-32(2)40(47-37-27-25-33(26-28-37)43(3,4)5)41(49)46-30-38-29-39(31-48(38)42(50)51-44(6,7)8)52-45(34-19-13-10-14-20-34,35-21-15-11-16-22-35)36-23-17-12-18-24-36/h10-28,32,38-40,47H,9,29-31H2,1-8H3,(H,46,49)/t32-,38?,39?,40-/m0/s1
InChIKeyVXZQOYPOWHPBMC-LUUJKXMLSA-N
XLogP10.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.04
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 67754267) is tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is CC[C@H](C)[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is VXZQOYPOWHPBMC-LUUJKXMLSA-N. The full InChI is InChI=1S/C45H57N3O3S/c1-9-32(2)40(47-37-27-25-33(26-28-37)43(3,4)5)41(49)46-30-38-29-39(31-48(38)42(50)51-44(6,7)8)52-45(34-19-13-10-14-20-34,35-21-15-11-16-22-35)36-23-17-12-18-24-36/h10-28,32,38-40,47H,9,29-31H2,1-8H3,(H,46,49)/t32-,38?,39?,40-/m0/s1.
What are the key properties of tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 720.04 g/mol, XLogP of 10.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67754267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).