N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C20H31N3O3 — CID 99845714

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C
InChIInChI=1S/C20H31N3O3/c1-7-14(5)21-18(24)15(6)22-20(26)17(12(2)3)23-19(25)16-11-9-8-10-13(16)4/h8-12,14-15,17H,7H2,1-6H3,(H,21,24)(H,22,26)(H,23,25)/t14-,15-,17-/m0/s1
InChIKeyZOMWSYXRZYXWQI-ZOBUZTSGSA-N
MW361.49 g/mol
LogP2.17
Rot. Bonds8

About N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 99845714) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID99845714
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C
InChIInChI=1S/C20H31N3O3/c1-7-14(5)21-18(24)15(6)22-20(26)17(12(2)3)23-19(25)16-11-9-8-10-13(16)4/h8-12,14-15,17H,7H2,1-6H3,(H,21,24)(H,22,26)(H,23,25)/t14-,15-,17-/m0/s1
InChIKeyZOMWSYXRZYXWQI-ZOBUZTSGSA-N
XLogP2.17
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide with MolForge

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Related Compounds

(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51709372
(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate
CID 7745822
N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 43011675
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
2-methyl-N-[3-methyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]benzamide
CID 78774636
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 42908748
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 119614272
N-(butan-2-ylcarbamothioyl)-2-methylbenzamide
CID 17137466
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
N-butan-2-yl-2-hydroxy-3-methylbenzamide
CID 43176510

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 99845714) is N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is CC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is ZOMWSYXRZYXWQI-ZOBUZTSGSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-7-14(5)21-18(24)15(6)22-20(26)17(12(2)3)23-19(25)16-11-9-8-10-13(16)4/h8-12,14-15,17H,7H2,1-6H3,(H,21,24)(H,22,26)(H,23,25)/t14-,15-,17-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 361.49 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 99845714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).