propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate

C26H36N2O5 — CID 141411513

IUPACpropan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C[C@@H](C)[C@H](NC(=O)OC(C)C)C(=O)NCCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H36N2O5/c1-17(2)33-26(30)28-24(25(29)27-14-13-20-9-7-18(3)8-10-20)19(4)15-21-11-12-22(31-5)23(16-21)32-6/h7-12,16-17,19,24H,13-15H2,1-6H3,(H,27,29)(H,28,30)/t19-,24+/m1/s1
InChIKeyNEHXJKDJZMMAJE-DVECYGJZSA-N
MW456.58 g/mol
LogP4.05
Rot. Bonds11

About propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 141411513) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
PubChem CID141411513
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Namepropan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C[C@@H](C)[C@H](NC(=O)OC(C)C)C(=O)NCCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H36N2O5/c1-17(2)33-26(30)28-24(25(29)27-14-13-20-9-7-18(3)8-10-20)19(4)15-21-11-12-22(31-5)23(16-21)32-6/h7-12,16-17,19,24H,13-15H2,1-6H3,(H,27,29)(H,28,30)/t19-,24+/m1/s1
InChIKeyNEHXJKDJZMMAJE-DVECYGJZSA-N
XLogP4.05
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-[(2S,3R)-1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-(4-methylphenyl)-1-oxobutan-2-yl]carbamate
CID 141411524
propan-2-yl N-[(2S,3R)-4-(4-fluorophenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
CID 141411552
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
2-hydroxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-4-(4-methylphenyl)butanamide
CID 142673464
propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate
CID 141411536
propan-2-yl N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22856211
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]cyclobutanecarboxamide
CID 16722816
3-acetamido-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 51195261
[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
CID 7331148
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994021
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 970730
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate (CID 141411513) is propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate is COc1ccc(C[C@@H](C)[C@H](NC(=O)OC(C)C)C(=O)NCCc2ccc(C)cc2)cc1OC.
What is the InChIKey of propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is NEHXJKDJZMMAJE-DVECYGJZSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-17(2)33-26(30)28-24(25(29)27-14-13-20-9-7-18(3)8-10-20)19(4)15-21-11-12-22(31-5)23(16-21)32-6/h7-12,16-17,19,24H,13-15H2,1-6H3,(H,27,29)(H,28,30)/t19-,24+/m1/s1.
What are the key properties of propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 456.58 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,3R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141411513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).