tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate

C31H45N3O6 — CID 91295422

IUPACtert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
SMILESCCCN(CCc1cccc(OC)c1O)C(=O)N(CC(C)CC)C(=O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H45N3O6/c1-8-17-33(18-16-24-13-11-15-26(39-7)27(24)35)30(38)34(21-22(3)9-2)28(36)25-14-10-12-23(19-25)20-32-29(37)40-31(4,5)6/h10-15,19,22,35H,8-9,16-18,20-21H2,1-7H3,(H,32,37)
InChIKeyJTIOOFALRYSJES-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.99
Rot. Bonds12

About tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 91295422) has the molecular formula C31H45N3O6 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID91295422
Molecular FormulaC31H45N3O6
Molecular Weight555.72 g/mol
Exact Mass555.33
IUPAC Nametert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
SMILESCCCN(CCc1cccc(OC)c1O)C(=O)N(CC(C)CC)C(=O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H45N3O6/c1-8-17-33(18-16-24-13-11-15-26(39-7)27(24)35)30(38)34(21-22(3)9-2)28(36)25-14-10-12-23(19-25)20-32-29(37)40-31(4,5)6/h10-15,19,22,35H,8-9,16-18,20-21H2,1-7H3,(H,32,37)
InChIKeyJTIOOFALRYSJES-UHFFFAOYSA-N
XLogP5.99
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

[3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid
CID 90968822
tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
CID 23551299
tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate
CID 90774252
methyl N-[2-(2-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 15659643
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
1-N-[2-(2-methoxyphenyl)ethyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109055465
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
tert-butyl N-[[3-[ethyl(pyrrolidin-1-yl)carbamoyl]phenyl]methyl]carbamate
CID 67417456
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
tert-butyl N-[2-[3-(2-methylbutyl)phenyl]ethyl]carbamate
CID 142596019
(2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid
CID 90792432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate (CID 91295422) is tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate is CCCN(CCc1cccc(OC)c1O)C(=O)N(CC(C)CC)C(=O)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is JTIOOFALRYSJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O6/c1-8-17-33(18-16-24-13-11-15-26(39-7)27(24)35)30(38)34(21-22(3)9-2)28(36)25-14-10-12-23(19-25)20-32-29(37)40-31(4,5)6/h10-15,19,22,35H,8-9,16-18,20-21H2,1-7H3,(H,32,37).
What are the key properties of tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91295422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).