N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide

C27H37N3O6 — CID 54657029

About N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide

N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide (PubChem CID 54657029) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
• PubChem CID: 54657029
• Molecular Formula: C27H37N3O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.27
• IUPAC Name: N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
• SMILES: CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21
• InChI: InChI=1S/C27H37N3O6/c1-30-22-8-7-20(15-25(31)28-18-4-2-3-5-18)36-24(22)16-35-23-9-6-19(14-21(23)27(30)33)29-26(32)17-10-12-34-13-11-17/h6,9,14,17-18,20,22,24H,2-5,7-8,10-13,15-16H2,1H3,(H,28,31)(H,29,32)/t20-,22+,24-/m1/s1
• InChIKey: RDWMYXDJDPTFHZ-JCTONOIOSA-N
• XLogP: 2.88
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide?

The IUPAC name of N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide (CID 54657029) is N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide.

What is the SMILES notation for N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide?

The canonical SMILES for N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide is CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21.

What is the InChIKey of N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide?

The InChIKey is RDWMYXDJDPTFHZ-JCTONOIOSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-30-22-8-7-20(15-25(31)28-18-4-2-3-5-18)36-24(22)16-35-23-9-6-19(14-21(23)27(30)33)29-26(32)17-10-12-34-13-11-17/h6,9,14,17-18,20,22,24H,2-5,7-8,10-13,15-16H2,1H3,(H,28,31)(H,29,32)/t20-,22+,24-/m1/s1.

What are the key properties of N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide?

N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide is sourced from PubChem (CID 54657029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).