N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C21H29N5O7S — CID 55943071

IUPACN-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NNC(=O)C(=O)NC1CC1
InChIInChI=1S/C21H29N5O7S/c1-13(2)17(19(28)24-25-21(30)20(29)22-15-6-7-15)23-18(27)14-4-3-5-16(12-14)34(31,32)26-8-10-33-11-9-26/h3-5,12-13,15,17H,6-11H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,30)/t17-/m0/s1
InChIKeyCMJDYGOSQSZLTO-KRWDZBQOSA-N
MW495.56 g/mol
LogP-1.11
Rot. Bonds7

About N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 55943071) has the molecular formula C21H29N5O7S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID55943071
Molecular FormulaC21H29N5O7S
Molecular Weight495.56 g/mol
Exact Mass495.18
IUPAC NameN-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NNC(=O)C(=O)NC1CC1
InChIInChI=1S/C21H29N5O7S/c1-13(2)17(19(28)24-25-21(30)20(29)22-15-6-7-15)23-18(27)14-4-3-5-16(12-14)34(31,32)26-8-10-33-11-9-26/h3-5,12-13,15,17H,6-11H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,30)/t17-/m0/s1
InChIKeyCMJDYGOSQSZLTO-KRWDZBQOSA-N
XLogP-1.11
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55387235
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699481
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35018899
N-(4-methylcyclohexyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4546258
N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 24537089
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55929166
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 4690629
N-[(2S)-1-[(2-hydroxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55929660
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
CID 4832026

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 55943071) is N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NNC(=O)C(=O)NC1CC1.
What is the InChIKey of N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is CMJDYGOSQSZLTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O7S/c1-13(2)17(19(28)24-25-21(30)20(29)22-15-6-7-15)23-18(27)14-4-3-5-16(12-14)34(31,32)26-8-10-33-11-9-26/h3-5,12-13,15,17H,6-11H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 495.56 g/mol, XLogP of -1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 55943071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).