(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid

C35H44N2O4S — CID 67754471

IUPAC(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H44N2O4S/c1-6-25(2)31(32(38)39)36-23-29-22-30(24-37(29)33(40)41-34(3,4)5)42-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,25,29-31,36H,6,22-24H2,1-5H3,(H,38,39)/t25-,29?,30?,31-/m0/s1
InChIKeyDXDOOAPAHMOSSP-HTNFBYJASA-N
MW588.81 g/mol
LogP7.18
Rot. Bonds11

About (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid

(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid (PubChem CID 67754471) has the molecular formula C35H44N2O4S and a molecular weight of 588.81 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid
PubChem CID67754471
Molecular FormulaC35H44N2O4S
Molecular Weight588.81 g/mol
Exact Mass588.30
IUPAC Name(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H44N2O4S/c1-6-25(2)31(32(38)39)36-23-29-22-30(24-37(29)33(40)41-34(3,4)5)42-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,25,29-31,36H,6,22-24H2,1-5H3,(H,38,39)/t25-,29?,30?,31-/m0/s1
InChIKeyDXDOOAPAHMOSSP-HTNFBYJASA-N
XLogP7.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 57.18
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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Related Compounds

tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67754104
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 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
(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
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-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104578652
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57051773
prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57237021
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid (CID 67754471) is (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid is CC[C@H](C)[C@H](NCC1CC(SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid?
The InChIKey is DXDOOAPAHMOSSP-HTNFBYJASA-N. The full InChI is InChI=1S/C35H44N2O4S/c1-6-25(2)31(32(38)39)36-23-29-22-30(24-37(29)33(40)41-34(3,4)5)42-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,25,29-31,36H,6,22-24H2,1-5H3,(H,38,39)/t25-,29?,30?,31-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid has a molecular weight of 588.81 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid is sourced from PubChem (CID 67754471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).