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

C42H51N3O3S — CID 67754104

IUPACtert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC[C@H](C)[C@H](NCc1ccccc1)C(=O)NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C42H51N3O3S/c1-6-31(2)38(43-28-32-19-11-7-12-20-32)39(46)44-29-36-27-37(30-45(36)40(47)48-41(3,4)5)49-42(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31,36-38,43H,6,27-30H2,1-5H3,(H,44,46)/t31-,36?,37?,38-/m0/s1
InChIKeyCIFIQFKKELVRIJ-CHQXOCGBSA-N
MW677.96 g/mol
LogP8.41
Rot. Bonds13

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

tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 67754104) has the molecular formula C42H51N3O3S and a molecular weight of 677.96 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID67754104
Molecular FormulaC42H51N3O3S
Molecular Weight677.96 g/mol
Exact Mass677.37
IUPAC Nametert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC[C@H](C)[C@H](NCc1ccccc1)C(=O)NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C42H51N3O3S/c1-6-31(2)38(43-28-32-19-11-7-12-20-32)39(46)44-29-36-27-37(30-45(36)40(47)48-41(3,4)5)49-42(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31,36-38,43H,6,27-30H2,1-5H3,(H,44,46)/t31-,36?,37?,38-/m0/s1
InChIKeyCIFIQFKKELVRIJ-CHQXOCGBSA-N
XLogP8.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.96
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid
CID 67754471
tert-butyl 2-[[[(2S,3S)-2-(4-tert-butylanilino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67754267
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 139906052
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 90869090
4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid
CID 70306215
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
tert-butyl 2-[(benzylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 174824073
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 69432363
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
CID 67435670
(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10627949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 67754104) is tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is CC[C@H](C)[C@H](NCc1ccccc1)C(=O)NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is CIFIQFKKELVRIJ-CHQXOCGBSA-N. The full InChI is InChI=1S/C42H51N3O3S/c1-6-31(2)38(43-28-32-19-11-7-12-20-32)39(46)44-29-36-27-37(30-45(36)40(47)48-41(3,4)5)49-42(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31,36-38,43H,6,27-30H2,1-5H3,(H,44,46)/t31-,36?,37?,38-/m0/s1.
What are the key properties of tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 677.96 g/mol, XLogP of 8.41, 13 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-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67754104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).