N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide

C26H38N2O5 — CID 92960141

IUPACN-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide
SMILESCC[C@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)C(C)C
InChIInChI=1S/C26H38N2O5/c1-8-19(4)28(26(30)18(2)3)17-25(29)27(16-22-11-9-20(5)33-22)14-13-21-10-12-23(31-6)24(15-21)32-7/h9-12,15,18-19H,8,13-14,16-17H2,1-7H3/t19-/m0/s1
InChIKeyWCVYFMQJQSIACK-IBGZPJMESA-N
MW458.60 g/mol
LogP4.46
Rot. Bonds12

About N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide

N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide (PubChem CID 92960141) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide
PubChem CID92960141
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC NameN-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide
SMILESCC[C@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)C(C)C
InChIInChI=1S/C26H38N2O5/c1-8-19(4)28(26(30)18(2)3)17-25(29)27(16-22-11-9-20(5)33-22)14-13-21-10-12-23(31-6)24(15-21)32-7/h9-12,15,18-19H,8,13-14,16-17H2,1-7H3/t19-/m0/s1
InChIKeyWCVYFMQJQSIACK-IBGZPJMESA-N
XLogP4.46
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 93114760
2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4273304
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 5176279
2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3275563
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)propanamide
CID 3416049
2-[acetyl(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5026489
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 4300601
4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 5024195
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 5026492
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 3430800
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[phenylcarbamoyl(propyl)amino]acetamide
CID 3940325
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[ethylcarbamoyl(prop-2-enyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3436887

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide (CID 92960141) is N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide is CC[C@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)C(C)C.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide?
The InChIKey is WCVYFMQJQSIACK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H38N2O5/c1-8-19(4)28(26(30)18(2)3)17-25(29)27(16-22-11-9-20(5)33-22)14-13-21-10-12-23(31-6)24(15-21)32-7/h9-12,15,18-19H,8,13-14,16-17H2,1-7H3/t19-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide?
N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 458.60 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 92960141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).