tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate

C28H37N3O5 — CID 70570517

IUPACtert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2ccc(C(=O)N(C)C3CCOCC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-27(34)29-18-25(32)30(4)19-20-7-6-8-23(17-20)21-9-11-22(12-10-21)26(33)31(5)24-13-15-35-16-14-24/h6-12,17,24H,13-16,18-19H2,1-5H3,(H,29,34)
InChIKeyOHIYNKBQHIFNGK-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.09
Rot. Bonds7

About tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate (PubChem CID 70570517) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate
PubChem CID70570517
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Nametert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2ccc(C(=O)N(C)C3CCOCC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-27(34)29-18-25(32)30(4)19-20-7-6-8-23(17-20)21-9-11-22(12-10-21)26(33)31(5)24-13-15-35-16-14-24/h6-12,17,24H,13-16,18-19H2,1-5H3,(H,29,34)
InChIKeyOHIYNKBQHIFNGK-UHFFFAOYSA-N
XLogP4.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70582790
tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570674
tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570581
tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70571297
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CID 123261697
tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
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tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
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tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70572200
tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70571052
tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570646
tert-butyl N-[2-[[3-(2-chloropyrimidin-5-yl)phenyl]methyl-ethylamino]-2-oxoethyl]carbamate
CID 88768834
4-(ethylamino)-N-methyl-N-(oxan-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate (CID 70570517) is tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate is CN(Cc1cccc(-c2ccc(C(=O)N(C)C3CCOCC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
The InChIKey is OHIYNKBQHIFNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-28(2,3)36-27(34)29-18-25(32)30(4)19-20-7-6-8-23(17-20)21-9-11-22(12-10-21)26(33)31(5)24-13-15-35-16-14-24/h6-12,17,24H,13-16,18-19H2,1-5H3,(H,29,34).
What are the key properties of tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70570517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).