tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

C38H48N4O6 — CID 168919496

IUPACtert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESC=CCC[C@]1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CC(C)(C)Oc5ccc(C=C)cc54)cc32)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C38H48N4O6/c1-9-12-18-38(11-3)23-32(43)42(34(41-38)40-35(45)48-36(4,5)6)29-17-19-46-30-16-14-25(21-27(29)30)33(44)39-28-22-37(7,8)47-31-15-13-24(10-2)20-26(28)31/h9-10,13-16,20-21,28-29H,1-2,11-12,17-19,22-23H2,3-8H3,(H,39,44)(H,40,41,45)/t28-,29+,38+/m0/s1
InChIKeyYFRUFZBDZVTICC-QOLADOFQSA-N
MW656.82 g/mol
LogP7.41
Rot. Bonds8

About tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 168919496) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID168919496
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
IUPAC Nametert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESC=CCC[C@]1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CC(C)(C)Oc5ccc(C=C)cc54)cc32)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C38H48N4O6/c1-9-12-18-38(11-3)23-32(43)42(34(41-38)40-35(45)48-36(4,5)6)29-17-19-46-30-16-14-25(21-27(29)30)33(44)39-28-22-37(7,8)47-31-15-13-24(10-2)20-26(28)31/h9-10,13-16,20-21,28-29H,1-2,11-12,17-19,22-23H2,3-8H3,(H,39,44)(H,40,41,45)/t28-,29+,38+/m0/s1
InChIKeyYFRUFZBDZVTICC-QOLADOFQSA-N
XLogP7.41
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate with MolForge

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Related Compounds

(4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
CID 154699453
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 157332344
3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 166705828
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 168278667
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 168289176
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3R)-2,2-dimethyl-3H-1-benzofuran-3-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 168290318
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 168297930
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-(2-oxo-3,4-dihydrochromen-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 156083293
3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 168136643
(4R)-4-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[3-hydroxy-3-(trifluoromethyl)-2,4-dihydrochromen-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 156082619
(4R)-4-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 156082648
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 156082654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 168919496) is tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is C=CCC[C@]1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CC(C)(C)Oc5ccc(C=C)cc54)cc32)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The InChIKey is YFRUFZBDZVTICC-QOLADOFQSA-N. The full InChI is InChI=1S/C38H48N4O6/c1-9-12-18-38(11-3)23-32(43)42(34(41-38)40-35(45)48-36(4,5)6)29-17-19-46-30-16-14-25(21-27(29)30)33(44)39-28-22-37(7,8)47-31-15-13-24(10-2)20-26(28)31/h9-10,13-16,20-21,28-29H,1-2,11-12,17-19,22-23H2,3-8H3,(H,39,44)(H,40,41,45)/t28-,29+,38+/m0/s1.
What are the key properties of tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 656.82 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 168919496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).