(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide

C27H38N2O4 — CID 100664214

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-7-20(4)28-27(31)23(8-2)29(18-22-12-10-9-11-19(22)3)26(30)16-14-21-13-15-24(32-5)25(17-21)33-6/h9-13,15,17,20,23H,7-8,14,16,18H2,1-6H3,(H,28,31)/t20-,23-/m0/s1
InChIKeyYPHKRZUDHUZWPL-REWPJTCUSA-N
MW454.61 g/mol
LogP4.67
Rot. Bonds12

About (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100664214) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100664214
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-7-20(4)28-27(31)23(8-2)29(18-22-12-10-9-11-19(22)3)26(30)16-14-21-13-15-24(32-5)25(17-21)33-6/h9-13,15,17,20,23H,7-8,14,16,18H2,1-6H3,(H,28,31)/t20-,23-/m0/s1
InChIKeyYPHKRZUDHUZWPL-REWPJTCUSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 100530655
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132672115
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide
CID 132728177
N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132717620
(2S)-2-[butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100666291
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100696156
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259227
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132615978
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
(2R)-N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590354
N-butan-2-yl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133227290

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide (CID 100664214) is (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is YPHKRZUDHUZWPL-REWPJTCUSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-7-20(4)28-27(31)23(8-2)29(18-22-12-10-9-11-19(22)3)26(30)16-14-21-13-15-24(32-5)25(17-21)33-6/h9-13,15,17,20,23H,7-8,14,16,18H2,1-6H3,(H,28,31)/t20-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 454.61 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100664214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).