N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide

C25H31N3O6 — CID 146222534

IUPACN-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
SMILESCONC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@H](CC1CC1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C25H31N3O6/c1-33-19-10-6-9-18(15-19)23(30)27-21(14-17-11-12-17)24(31)26-20(22(29)25(32)28-34-2)13-16-7-4-3-5-8-16/h3-10,15,17,20-22,29H,11-14H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t20?,21-,22?/m0/s1
InChIKeyXRBAKTXUNFBZBI-ORFBVSJDSA-N
MW469.54 g/mol
LogP1.36
Rot. Bonds12

About N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide

N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide (PubChem CID 146222534) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
PubChem CID146222534
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC NameN-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
SMILESCONC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@H](CC1CC1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C25H31N3O6/c1-33-19-10-6-9-18(15-19)23(30)27-21(14-17-11-12-17)24(31)26-20(22(29)25(32)28-34-2)13-16-7-4-3-5-8-16/h3-10,15,17,20-22,29H,11-14H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t20?,21-,22?/m0/s1
InChIKeyXRBAKTXUNFBZBI-ORFBVSJDSA-N
XLogP1.36
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222503
N-[3-cyclopropyl-1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146222498
N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 166784852
methyl 3-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222506
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146244506
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxybenzamide
CID 74554915
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 58700151
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 163610340
N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 69195896
3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56646443
N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide
CID 10461757

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide (CID 146222534) is N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide is CONC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@H](CC1CC1)NC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide?
The InChIKey is XRBAKTXUNFBZBI-ORFBVSJDSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-33-19-10-6-9-18(15-19)23(30)27-21(14-17-11-12-17)24(31)26-20(22(29)25(32)28-34-2)13-16-7-4-3-5-8-16/h3-10,15,17,20-22,29H,11-14H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t20?,21-,22?/m0/s1.
What are the key properties of N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide?
N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide has a molecular weight of 469.54 g/mol, XLogP of 1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 146222534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).