(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide

C26H36N2O5 — CID 100607334

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H36N2O5/c1-7-18(2)27-26(30)19(3)28(17-21-9-8-10-22(15-21)31-4)25(29)14-12-20-11-13-23(32-5)24(16-20)33-6/h8-11,13,15-16,18-19H,7,12,14,17H2,1-6H3,(H,27,30)/t18-,19+/m0/s1
InChIKeyFLPLYGDQFBSVGJ-RBUKOAKNSA-N
MW456.58 g/mol
LogP3.98
Rot. Bonds12

About (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100607334) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID100607334
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H36N2O5/c1-7-18(2)27-26(30)19(3)28(17-21-9-8-10-22(15-21)31-4)25(29)14-12-20-11-13-23(32-5)24(16-20)33-6/h8-11,13,15-16,18-19H,7,12,14,17H2,1-6H3,(H,27,30)/t18-,19+/m0/s1
InChIKeyFLPLYGDQFBSVGJ-RBUKOAKNSA-N
XLogP3.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521859
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100607525
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573954
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 100530655
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100661223
2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 133194742
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549915
(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 100539101
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132734820
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 132660550

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide (CID 100607334) is (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is FLPLYGDQFBSVGJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-7-18(2)27-26(30)19(3)28(17-21-9-8-10-22(15-21)31-4)25(29)14-12-20-11-13-23(32-5)24(16-20)33-6/h8-11,13,15-16,18-19H,7,12,14,17H2,1-6H3,(H,27,30)/t18-,19+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 456.58 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100607334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).