[5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid

C34H50N6O6 — CID 143793101

IUPAC[5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)C1CC([C@]2(CC(=O)c3cnc(C(C)(C)C)nc3NCc3ccco3)CC2CC(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H50N6O6/c1-20(2)12-22-14-34(22,23-13-21(27(35)38-30(42)43)18-40(19-23)31(44)46-33(6,7)8)15-26(41)25-17-37-29(32(3,4)5)39-28(25)36-16-24-10-9-11-45-24/h9-11,17,20-23H,12-16,18-19H2,1-8H3,(H2,35,38)(H,42,43)(H,36,37,39)/t21?,22?,23?,34-/m0/s1
InChIKeyAGBCNTAHIXXXFE-FPYPTIBMSA-N
MW638.81 g/mol
LogP6.72
Rot. Bonds10

About [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid

[5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid (PubChem CID 143793101) has the molecular formula C34H50N6O6 and a molecular weight of 638.81 g/mol. Its IUPAC name is [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid
PubChem CID143793101
Molecular FormulaC34H50N6O6
Molecular Weight638.81 g/mol
Exact Mass638.38
IUPAC Name[5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)C1CC([C@]2(CC(=O)c3cnc(C(C)(C)C)nc3NCc3ccco3)CC2CC(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H50N6O6/c1-20(2)12-22-14-34(22,23-13-21(27(35)38-30(42)43)18-40(19-23)31(44)46-33(6,7)8)15-26(41)25-17-37-29(32(3,4)5)39-28(25)36-16-24-10-9-11-45-24/h9-11,17,20-23H,12-16,18-19H2,1-8H3,(H2,35,38)(H,42,43)(H,36,37,39)/t21?,22?,23?,34-/m0/s1
InChIKeyAGBCNTAHIXXXFE-FPYPTIBMSA-N
XLogP6.72
TPSA170.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid?
The IUPAC name of [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid (CID 143793101) is [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid.
What is the SMILES notation for [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid?
The canonical SMILES for [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)C1CC([C@]2(CC(=O)c3cnc(C(C)(C)C)nc3NCc3ccco3)CC2CC(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid?
The InChIKey is AGBCNTAHIXXXFE-FPYPTIBMSA-N. The full InChI is InChI=1S/C34H50N6O6/c1-20(2)12-22-14-34(22,23-13-21(27(35)38-30(42)43)18-40(19-23)31(44)46-33(6,7)8)15-26(41)25-17-37-29(32(3,4)5)39-28(25)36-16-24-10-9-11-45-24/h9-11,17,20-23H,12-16,18-19H2,1-8H3,(H2,35,38)(H,42,43)(H,36,37,39)/t21?,22?,23?,34-/m0/s1.
What are the key properties of [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid?
[5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid has a molecular weight of 638.81 g/mol, XLogP of 6.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-[2-[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboximidoyl]carbamic acid is sourced from PubChem (CID 143793101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).