N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide

C25H33N5O5 — CID 54656187

IUPACN-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
SMILESCc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1
InChIInChI=1S/C25H33N5O5/c1-14(2)24(32)26-16-6-9-21-18(10-16)25(33)30(5)20-8-7-17(35-22(20)13-34-21)11-23(31)27-19-12-29(4)28-15(19)3/h6,9-10,12,14,17,20,22H,7-8,11,13H2,1-5H3,(H,26,32)(H,27,31)/t17-,20+,22+/m0/s1
InChIKeyUMUSAGGAUILSMP-UCNVEGJOSA-N
MW483.57 g/mol
LogP2.73
Rot. Bonds5

About N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide

N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide (PubChem CID 54656187) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
PubChem CID54656187
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC NameN-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
SMILESCc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1
InChIInChI=1S/C25H33N5O5/c1-14(2)24(32)26-16-6-9-21-18(10-16)25(33)30(5)20-8-7-17(35-22(20)13-34-21)11-23(31)27-19-12-29(4)28-15(19)3/h6,9-10,12,14,17,20,22H,7-8,11,13H2,1-5H3,(H,26,32)(H,27,31)/t17-,20+,22+/m0/s1
InChIKeyUMUSAGGAUILSMP-UCNVEGJOSA-N
XLogP2.73
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide (CID 54656187) is N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide is Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1.
What is the InChIKey of N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
The InChIKey is UMUSAGGAUILSMP-UCNVEGJOSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-14(2)24(32)26-16-6-9-21-18(10-16)25(33)30(5)20-8-7-17(35-22(20)13-34-21)11-23(31)27-19-12-29(4)28-15(19)3/h6,9-10,12,14,17,20,22H,7-8,11,13H2,1-5H3,(H,26,32)(H,27,31)/t17-,20+,22+/m0/s1.
What are the key properties of N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide?
N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide has a molecular weight of 483.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide is sourced from PubChem (CID 54656187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).