N-[(2R,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]butanamide

C25H33N5O5 — CID 54655124

IUPACN-[(2R,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]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]1CO2
InChIInChI=1S/C25H33N5O5/c1-5-6-23(31)26-16-7-10-21-18(11-16)25(33)30(4)20-9-8-17(35-22(20)14-34-21)12-24(32)27-19-13-29(3)28-15(19)2/h7,10-11,13,17,20,22H,5-6,8-9,12,14H2,1-4H3,(H,26,31)(H,27,32)/t17-,20-,22-/m1/s1
InChIKeyQAPZUJBKNAIZNQ-NQSCKRDGSA-N
MW483.57 g/mol
LogP2.88
Rot. Bonds6

About N-[(2R,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]butanamide

N-[(2R,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]butanamide (PubChem CID 54655124) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(2R,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]butanamide.

Molecular Properties

Compound NameN-[(2R,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]butanamide
PubChem CID54655124
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC NameN-[(2R,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]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]1CO2
InChIInChI=1S/C25H33N5O5/c1-5-6-23(31)26-16-7-10-21-18(11-16)25(33)30(4)20-9-8-17(35-22(20)14-34-21)12-24(32)27-19-13-29(3)28-15(19)2/h7,10-11,13,17,20,22H,5-6,8-9,12,14H2,1-4H3,(H,26,31)(H,27,32)/t17-,20-,22-/m1/s1
InChIKeyQAPZUJBKNAIZNQ-NQSCKRDGSA-N
XLogP2.88
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,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]butanamide?
The IUPAC name of N-[(2R,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]butanamide (CID 54655124) is N-[(2R,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]butanamide.
What is the SMILES notation for N-[(2R,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]butanamide?
The canonical SMILES for N-[(2R,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]butanamide is CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)Nc3cn(C)nc3C)O[C@@H]1CO2.
What is the InChIKey of N-[(2R,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]butanamide?
The InChIKey is QAPZUJBKNAIZNQ-NQSCKRDGSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-5-6-23(31)26-16-7-10-21-18(11-16)25(33)30(4)20-9-8-17(35-22(20)14-34-21)12-24(32)27-19-13-29(3)28-15(19)2/h7,10-11,13,17,20,22H,5-6,8-9,12,14H2,1-4H3,(H,26,31)(H,27,32)/t17-,20-,22-/m1/s1.
What are the key properties of N-[(2R,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]butanamide?
N-[(2R,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]butanamide has a molecular weight of 483.57 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,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]butanamide is sourced from PubChem (CID 54655124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).