N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C20H26N4O6 — CID 86948678

IUPACN-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCC(C)[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)N1CCCC1
InChIInChI=1S/C20H26N4O6/c1-13(2)18(19(26)22-9-3-4-10-22)21-17(25)6-5-11-23-15-8-7-14(24(28)29)12-16(15)30-20(23)27/h7-8,12-13,18H,3-6,9-11H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyAZHLPGWTKYJCIW-SFHVURJKSA-N
MW418.45 g/mol
LogP2.05
Rot. Bonds8

About N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 86948678) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID86948678
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCC(C)[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)N1CCCC1
InChIInChI=1S/C20H26N4O6/c1-13(2)18(19(26)22-9-3-4-10-22)21-17(25)6-5-11-23-15-8-7-14(24(28)29)12-16(15)30-20(23)27/h7-8,12-13,18H,3-6,9-11H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyAZHLPGWTKYJCIW-SFHVURJKSA-N
XLogP2.05
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
N-[1-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119666015
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55676806
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27771823
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 86948678) is N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is CC(C)[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C(=O)N1CCCC1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is AZHLPGWTKYJCIW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-13(2)18(19(26)22-9-3-4-10-22)21-17(25)6-5-11-23-15-8-7-14(24(28)29)12-16(15)30-20(23)27/h7-8,12-13,18H,3-6,9-11H2,1-2H3,(H,21,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 418.45 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 86948678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).