tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C45H57N3O6 — CID 6702464

IUPACtert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2)O1
InChIInChI=1S/C45H57N3O6/c1-44(2,3)54-41(50)39-11-6-16-48(39)27-38-22-40(34-14-12-29(28-49)13-15-34)53-42(52-38)37-10-5-9-36(21-37)35-8-4-7-30(20-35)26-46-43(51)47-45-23-31-17-32(24-45)19-33(18-31)25-45/h4-5,7-10,12-15,20-21,31-33,38-40,42,49H,6,11,16-19,22-28H2,1-3H3,(H2,46,47,51)/t31?,32?,33?,38-,39+,40+,42+,45?/m1/s1
InChIKeyHTHXNZLUDGZQHE-OGCDRBENSA-N
MW735.97 g/mol
LogP7.97
Rot. Bonds10

About tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6702464) has the molecular formula C45H57N3O6 and a molecular weight of 735.97 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID6702464
Molecular FormulaC45H57N3O6
Molecular Weight735.97 g/mol
Exact Mass735.42
IUPAC Nametert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2)O1
InChIInChI=1S/C45H57N3O6/c1-44(2,3)54-41(50)39-11-6-16-48(39)27-38-22-40(34-14-12-29(28-49)13-15-34)53-42(52-38)37-10-5-9-36(21-37)35-8-4-7-30(20-35)26-46-43(51)47-45-23-31-17-32(24-45)19-33(18-31)25-45/h4-5,7-10,12-15,20-21,31-33,38-40,42,49H,6,11,16-19,22-28H2,1-3H3,(H2,46,47,51)/t31?,32?,33?,38-,39+,40+,42+,45?/m1/s1
InChIKeyHTHXNZLUDGZQHE-OGCDRBENSA-N
XLogP7.97
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702421
6-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6678437
7-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6678440
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696923
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702400
1-(1-adamantyl)-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6698837
1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6694221
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6674839
tert-butyl 1-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 3418731
(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6698288
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696878
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6702464) is tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)c3)c2)O1.
What is the InChIKey of tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is HTHXNZLUDGZQHE-OGCDRBENSA-N. The full InChI is InChI=1S/C45H57N3O6/c1-44(2,3)54-41(50)39-11-6-16-48(39)27-38-22-40(34-14-12-29(28-49)13-15-34)53-42(52-38)37-10-5-9-36(21-37)35-8-4-7-30(20-35)26-46-43(51)47-45-23-31-17-32(24-45)19-33(18-31)25-45/h4-5,7-10,12-15,20-21,31-33,38-40,42,49H,6,11,16-19,22-28H2,1-3H3,(H2,46,47,51)/t31?,32?,33?,38-,39+,40+,42+,45?/m1/s1.
What are the key properties of tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 735.97 g/mol, XLogP of 7.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6702464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).