N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide

C23H27N3O5 — CID 163610340

IUPACN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)C(C)C)c1
InChIInChI=1S/C23H27N3O5/c1-14(2)19(26-22(29)16-10-7-11-17(13-16)31-3)23(30)25-18(20(27)21(24)28)12-15-8-5-4-6-9-15/h4-11,13-14,18-19H,12H2,1-3H3,(H2,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1
InChIKeyHFJCGBCQGUHAOR-OALUTQOASA-N
MW425.49 g/mol
LogP1.23
Rot. Bonds10

About N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide

N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 163610340) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
PubChem CID163610340
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)C(C)C)c1
InChIInChI=1S/C23H27N3O5/c1-14(2)19(26-22(29)16-10-7-11-17(13-16)31-3)23(30)25-18(20(27)21(24)28)12-15-8-5-4-6-9-15/h4-11,13-14,18-19H,12H2,1-3H3,(H2,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1
InChIKeyHFJCGBCQGUHAOR-OALUTQOASA-N
XLogP1.23
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 6-[[(2S)-1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 56836775
propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 5162329
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxybenzamide
CID 74554915
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
3-methoxy-N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 42703712
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 58700151
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150
N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 42704052
(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide
CID 160818875
3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42771811
N-[(2S)-1-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 125144559

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide (CID 163610340) is N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide?
The InChIKey is HFJCGBCQGUHAOR-OALUTQOASA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14(2)19(26-22(29)16-10-7-11-17(13-16)31-3)23(30)25-18(20(27)21(24)28)12-15-8-5-4-6-9-15/h4-11,13-14,18-19H,12H2,1-3H3,(H2,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide?
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 425.49 g/mol, XLogP of 1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 163610340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).