tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C39H48N2O7 — CID 5093311

IUPACtert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESC=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4C(=O)OC(C)(C)C)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C39H48N2O7/c1-6-20-45-38(44)40-23-28-10-7-11-30(21-28)31-12-8-13-32(22-31)37-46-34(24-41-19-9-14-33(41)36(43)48-39(3,4)5)26(2)35(47-37)29-17-15-27(25-42)16-18-29/h6-8,10-13,15-18,21-22,26,33-35,37,42H,1,9,14,19-20,23-25H2,2-5H3,(H,40,44)
InChIKeyBBNYKOIOIZVFAW-UHFFFAOYSA-N
MW656.82 g/mol
LogP6.86
Rot. Bonds11

About tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 5093311) has the molecular formula C39H48N2O7 and a molecular weight of 656.82 g/mol. Its IUPAC name is tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID5093311
Molecular FormulaC39H48N2O7
Molecular Weight656.82 g/mol
Exact Mass656.35
IUPAC Nametert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESC=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4C(=O)OC(C)(C)C)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C39H48N2O7/c1-6-20-45-38(44)40-23-28-10-7-11-30(21-28)31-12-8-13-32(22-31)37-46-34(24-41-19-9-14-33(41)36(43)48-39(3,4)5)26(2)35(47-37)29-17-15-27(25-42)16-18-29/h6-8,10-13,15-18,21-22,26,33-35,37,42H,1,9,14,19-20,23-25H2,2-5H3,(H,40,44)
InChIKeyBBNYKOIOIZVFAW-UHFFFAOYSA-N
XLogP6.86
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4224210
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4145027
prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 5077182
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4606039
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691388
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691385
prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 4197931
prop-2-enyl N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6684488
prop-2-enyl N-[[3-[3-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6689312
prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6687772
5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6685556
4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6691300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 5093311) is tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is C=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4C(=O)OC(C)(C)C)C(C)C(c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is BBNYKOIOIZVFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O7/c1-6-20-45-38(44)40-23-28-10-7-11-30(21-28)31-12-8-13-32(22-31)37-46-34(24-41-19-9-14-33(41)36(43)48-39(3,4)5)26(2)35(47-37)29-17-15-27(25-42)16-18-29/h6-8,10-13,15-18,21-22,26,33-35,37,42H,1,9,14,19-20,23-25H2,2-5H3,(H,40,44).
What are the key properties of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 656.82 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5093311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).