N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide

C27H40N2O5 — CID 40783712

IUPACN-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(OC)c1OC
InChIInChI=1S/C27H40N2O5/c1-15(2)23(29-25(30)20-10-21(32-4)24(34-6)22(11-20)33-5)26(31)28-16(3)27-12-17-7-18(13-27)9-19(8-17)14-27/h10-11,15-19,23H,7-9,12-14H2,1-6H3,(H,28,31)(H,29,30)/t16-,17?,18?,19?,23+,27?/m1/s1
InChIKeyFFBXCCHPJUEOSG-CLKRHQIWSA-N
MW472.63 g/mol
LogP4.19
Rot. Bonds9

About N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide

N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 40783712) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID40783712
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC NameN-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(OC)c1OC
InChIInChI=1S/C27H40N2O5/c1-15(2)23(29-25(30)20-10-21(32-4)24(34-6)22(11-20)33-5)26(31)28-16(3)27-12-17-7-18(13-27)9-19(8-17)14-27/h10-11,15-19,23H,7-9,12-14H2,1-6H3,(H,28,31)(H,29,30)/t16-,17?,18?,19?,23+,27?/m1/s1
InChIKeyFFBXCCHPJUEOSG-CLKRHQIWSA-N
XLogP4.19
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 7800864
N-[1-(1-adamantyl)ethyl]-3,5-dimethoxybenzamide
CID 2834608
N-[1-(1-adamantyl)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 55738276
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 98394128
N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
CID 7695324
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
N-[1-(1-adamantyl)ethyl]-3,5-difluorobenzamide
CID 3958773
N-[(1R)-1-(1-adamantyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 51544551
1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 108875476
3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
CID 2557479
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7929699
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7929697

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide (CID 40783712) is N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(OC)c1OC.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is FFBXCCHPJUEOSG-CLKRHQIWSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-15(2)23(29-25(30)20-10-21(32-4)24(34-6)22(11-20)33-5)26(31)28-16(3)27-12-17-7-18(13-27)9-19(8-17)14-27/h10-11,15-19,23H,7-9,12-14H2,1-6H3,(H,28,31)(H,29,30)/t16-,17?,18?,19?,23+,27?/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?
N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 472.63 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 40783712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).