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

C46H55N3O8 — CID 4145027

IUPACtert-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
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4C(=O)OC(C)(C)C)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C46H55N3O8/c1-30-40(28-49-23-11-18-39(49)43(52)57-46(2,3)4)55-44(56-41(30)34-21-19-32(29-50)20-22-34)37-17-10-16-36(26-37)35-15-9-14-33(24-35)27-47-45(53)48-38(42(51)54-5)25-31-12-7-6-8-13-31/h6-10,12-17,19-22,24,26,30,38-41,44,50H,11,18,23,25,27-29H2,1-5H3,(H2,47,48,53)
InChIKeyQFHUIOAYCSSHSE-UHFFFAOYSA-N
MW777.96 g/mol
LogP7.03
Rot. Bonds13

About 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

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 (PubChem CID 4145027) has the molecular formula C46H55N3O8 and a molecular weight of 777.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID4145027
Molecular FormulaC46H55N3O8
Molecular Weight777.96 g/mol
Exact Mass777.40
IUPAC Nametert-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
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4C(=O)OC(C)(C)C)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C46H55N3O8/c1-30-40(28-49-23-11-18-39(49)43(52)57-46(2,3)4)55-44(56-41(30)34-21-19-32(29-50)20-22-34)37-17-10-16-36(26-37)35-15-9-14-33(24-35)27-47-45(53)48-38(42(51)54-5)25-31-12-7-6-8-13-31/h6-10,12-17,19-22,24,26,30,38-41,44,50H,11,18,23,25,27-29H2,1-5H3,(H2,47,48,53)
InChIKeyQFHUIOAYCSSHSE-UHFFFAOYSA-N
XLogP7.03
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.96
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683126
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
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
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 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
methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683057
methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3537981
methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6685723
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 4137503
methyl (2S)-2-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683471
methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6687974

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(Cc1ccccc1)NC(=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]-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?
The InChIKey is QFHUIOAYCSSHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N3O8/c1-30-40(28-49-23-11-18-39(49)43(52)57-46(2,3)4)55-44(56-41(30)34-21-19-32(29-50)20-22-34)37-17-10-16-36(26-37)35-15-9-14-33(24-35)27-47-45(53)48-38(42(51)54-5)25-31-12-7-6-8-13-31/h6-10,12-17,19-22,24,26,30,38-41,44,50H,11,18,23,25,27-29H2,1-5H3,(H2,47,48,53).
What are the key properties of 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?
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 has a molecular weight of 777.96 g/mol, XLogP of 7.03, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4145027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).