tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate

C25H32N2O6 — CID 58342914

IUPACtert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc1)C(=O)CO
InChIInChI=1S/C25H32N2O6/c1-16(29)22(21(30)15-28)27-23(31)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-14-26-24(32)33-25(2,3)4/h5-12,16,22,28-29H,13-15H2,1-4H3,(H,26,32)(H,27,31)/t16-,22+/m1/s1
InChIKeyAPKMZSGQNSOUAR-ZHRRBRCNSA-N
MW456.54 g/mol
LogP2.46
Rot. Bonds9

About tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate (PubChem CID 58342914) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate
PubChem CID58342914
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nametert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc1)C(=O)CO
InChIInChI=1S/C25H32N2O6/c1-16(29)22(21(30)15-28)27-23(31)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-14-26-24(32)33-25(2,3)4/h5-12,16,22,28-29H,13-15H2,1-4H3,(H,26,32)(H,27,31)/t16-,22+/m1/s1
InChIKeyAPKMZSGQNSOUAR-ZHRRBRCNSA-N
XLogP2.46
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate with MolForge

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Related Compounds

4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342514
4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343538
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-hydroxyphenyl)benzamide
CID 58343342
4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 58991118
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 58342744
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
CID 58342840
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
N-[(3S,4R)-1-amino-4-hydroxy-2-oxopentan-3-yl]-4-(4-propylphenyl)benzamide
CID 58342560
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
tert-butyl N-[2-[4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethyl]carbamate
CID 71725497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate (CID 58342914) is tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc1)C(=O)CO.
What is the InChIKey of tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate?
The InChIKey is APKMZSGQNSOUAR-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-16(29)22(21(30)15-28)27-23(31)20-11-9-19(10-12-20)18-7-5-17(6-8-18)13-14-26-24(32)33-25(2,3)4/h5-12,16,22,28-29H,13-15H2,1-4H3,(H,26,32)(H,27,31)/t16-,22+/m1/s1.
What are the key properties of tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate has a molecular weight of 456.54 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 58342914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).