tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C34H42N6O4 — CID 10188881

IUPACtert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)ncc2C1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H42N6O4/c1-34(2,3)44-33(43)39-29(28(23-11-6-4-7-12-23)24-13-8-5-9-14-24)31(42)40-18-10-15-27(40)30(41)36-20-22-16-17-26-25(19-22)21-37-32(35)38-26/h4-9,11-14,21-22,27-29H,10,15-20H2,1-3H3,(H,36,41)(H,39,43)(H2,35,37,38)/t22?,27-,29+/m0/s1
InChIKeyCLIFCEMSJRWXNM-PBJPIWIJSA-N
MW598.75 g/mol
LogP4.00
Rot. Bonds8

About tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 10188881) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID10188881
Molecular FormulaC34H42N6O4
Molecular Weight598.75 g/mol
Exact Mass598.33
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)ncc2C1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H42N6O4/c1-34(2,3)44-33(43)39-29(28(23-11-6-4-7-12-23)24-13-8-5-9-14-24)31(42)40-18-10-15-27(40)30(41)36-20-22-16-17-26-25(19-22)21-37-32(35)38-26/h4-9,11-14,21-22,27-29H,10,15-20H2,1-3H3,(H,36,41)(H,39,43)(H2,35,37,38)/t22?,27-,29+/m0/s1
InChIKeyCLIFCEMSJRWXNM-PBJPIWIJSA-N
XLogP4.00
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 10188881) is tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)ncc2C1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is CLIFCEMSJRWXNM-PBJPIWIJSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-34(2,3)44-33(43)39-29(28(23-11-6-4-7-12-23)24-13-8-5-9-14-24)31(42)40-18-10-15-27(40)30(41)36-20-22-16-17-26-25(19-22)21-37-32(35)38-26/h4-9,11-14,21-22,27-29H,10,15-20H2,1-3H3,(H,36,41)(H,39,43)(H2,35,37,38)/t22?,27-,29+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 598.75 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 10188881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).