4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide

C24H31N3O7S — CID 10164265

IUPAC4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
SMILESCC1OCC(=O)C1NC(=O)C(CC(C)(C)C1(C)CC1)Nc1nc(=O)oc2c(S(C)(=O)=O)cccc12
InChIInChI=1S/C24H31N3O7S/c1-13-18(16(28)12-33-13)26-21(29)15(11-23(2,3)24(4)9-10-24)25-20-14-7-6-8-17(35(5,31)32)19(14)34-22(30)27-20/h6-8,13,15,18H,9-12H2,1-5H3,(H,26,29)(H,25,27,30)
InChIKeyRNOJQIXOFGEXLY-UHFFFAOYSA-N
MW505.59 g/mol
LogP2.06
Rot. Bonds8

About 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide

4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide (PubChem CID 10164265) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide.

Molecular Properties

Compound Name4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
PubChem CID10164265
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Name4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
SMILESCC1OCC(=O)C1NC(=O)C(CC(C)(C)C1(C)CC1)Nc1nc(=O)oc2c(S(C)(=O)=O)cccc12
InChIInChI=1S/C24H31N3O7S/c1-13-18(16(28)12-33-13)26-21(29)15(11-23(2,3)24(4)9-10-24)25-20-14-7-6-8-17(35(5,31)32)19(14)34-22(30)27-20/h6-8,13,15,18H,9-12H2,1-5H3,(H,26,29)(H,25,27,30)
InChIKeyRNOJQIXOFGEXLY-UHFFFAOYSA-N
XLogP2.06
TPSA144.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The IUPAC name of 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide (CID 10164265) is 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide.
What is the SMILES notation for 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The canonical SMILES for 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide is CC1OCC(=O)C1NC(=O)C(CC(C)(C)C1(C)CC1)Nc1nc(=O)oc2c(S(C)(=O)=O)cccc12.
What is the InChIKey of 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The InChIKey is RNOJQIXOFGEXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-13-18(16(28)12-33-13)26-21(29)15(11-23(2,3)24(4)9-10-24)25-20-14-7-6-8-17(35(5,31)32)19(14)34-22(30)27-20/h6-8,13,15,18H,9-12H2,1-5H3,(H,26,29)(H,25,27,30).
What are the key properties of 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide has a molecular weight of 505.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide is sourced from PubChem (CID 10164265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).