tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate

C31H37ClN6O3 — CID 10918896

IUPACtert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C31H37ClN6O3/c1-31(2,3)41-30(40)35-13-5-14-36(28-12-15-37(29(28)39)20-25-6-4-7-26(32)16-25)21-27-18-34-22-38(27)19-24-10-8-23(17-33)9-11-24/h4,6-11,16,18,22,28H,5,12-15,19-21H2,1-3H3,(H,35,40)/t28-/m0/s1
InChIKeyGDPDFNXDSFOTHH-NDEPHWFRSA-N
MW577.13 g/mol
LogP4.97
Rot. Bonds11

About tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate

tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate (PubChem CID 10918896) has the molecular formula C31H37ClN6O3 and a molecular weight of 577.13 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate
PubChem CID10918896
Molecular FormulaC31H37ClN6O3
Molecular Weight577.13 g/mol
Exact Mass576.26
IUPAC Nametert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C31H37ClN6O3/c1-31(2,3)41-30(40)35-13-5-14-36(28-12-15-37(29(28)39)20-25-6-4-7-26(32)16-25)21-27-18-34-22-38(27)19-24-10-8-23(17-33)9-11-24/h4,6-11,16,18,22,28H,5,12-15,19-21H2,1-3H3,(H,35,40)/t28-/m0/s1
InChIKeyGDPDFNXDSFOTHH-NDEPHWFRSA-N
XLogP4.97
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.13
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate (CID 10918896) is tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate?
The InChIKey is GDPDFNXDSFOTHH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37ClN6O3/c1-31(2,3)41-30(40)35-13-5-14-36(28-12-15-37(29(28)39)20-25-6-4-7-26(32)16-25)21-27-18-34-22-38(27)19-24-10-8-23(17-33)9-11-24/h4,6-11,16,18,22,28H,5,12-15,19-21H2,1-3H3,(H,35,40)/t28-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate?
tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate has a molecular weight of 577.13 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]propyl]carbamate is sourced from PubChem (CID 10918896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).