tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate

C37H39N3O4 — CID 132600130

IUPACtert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N[C@H](C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N3O4/c1-36(2,3)44-35(43)40-26-16-25-31(40)33(41)38-32(27-17-8-4-9-18-27)34(42)39-37(28-19-10-5-11-20-28,29-21-12-6-13-22-29)30-23-14-7-15-24-30/h4-15,17-24,31-32H,16,25-26H2,1-3H3,(H,38,41)(H,39,42)/t31?,32-/m0/s1
InChIKeyMSDYTABUFPKFDK-JYUUXGOASA-N
MW589.74 g/mol
LogP6.35
Rot. Bonds8

About tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 132600130) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID132600130
Molecular FormulaC37H39N3O4
Molecular Weight589.74 g/mol
Exact Mass589.29
IUPAC Nametert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N[C@H](C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N3O4/c1-36(2,3)44-35(43)40-26-16-25-31(40)33(41)38-32(27-17-8-4-9-18-27)34(42)39-37(28-19-10-5-11-20-28,29-21-12-6-13-22-29)30-23-14-7-15-24-30/h4-15,17-24,31-32H,16,25-26H2,1-3H3,(H,38,41)(H,39,42)/t31?,32-/m0/s1
InChIKeyMSDYTABUFPKFDK-JYUUXGOASA-N
XLogP6.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 15540625
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
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(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
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CID 131713718
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CID 59924108
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
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tert-butyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 132600130) is tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)N[C@H](C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MSDYTABUFPKFDK-JYUUXGOASA-N. The full InChI is InChI=1S/C37H39N3O4/c1-36(2,3)44-35(43)40-26-16-25-31(40)33(41)38-32(27-17-8-4-9-18-27)34(42)39-37(28-19-10-5-11-20-28,29-21-12-6-13-22-29)30-23-14-7-15-24-30/h4-15,17-24,31-32H,16,25-26H2,1-3H3,(H,38,41)(H,39,42)/t31?,32-/m0/s1.
What are the key properties of tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 589.74 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 132600130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).