(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide

C27H35N3O5 — CID 38026379

About (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide

(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide (PubChem CID 38026379) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide
• PubChem CID: 38026379
• Molecular Formula: C27H35N3O5
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.26
• IUPAC Name: (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@H]2O[C@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC[C@@H]2O)cc1
• InChI: InChI=1S/C27H35N3O5/c1-34-21-7-5-18(6-8-21)14-28-27(33)26-24(31)10-9-22(35-26)11-12-29-15-19-13-20(17-29)23-3-2-4-25(32)30(23)16-19/h2-8,19-20,22,24,26,31H,9-17H2,1H3,(H,28,33)/t19-,20+,22-,24-,26-/m0/s1
• InChIKey: OOGBPTQDJFBBAV-ZCVUSLQXSA-N
• XLogP: 1.89
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide?

The IUPAC name of (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide (CID 38026379) is (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide.

What is the SMILES notation for (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide?

The canonical SMILES for (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide is COc1ccc(CNC(=O)[C@H]2O[C@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC[C@@H]2O)cc1.

What is the InChIKey of (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide?

The InChIKey is OOGBPTQDJFBBAV-ZCVUSLQXSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-34-21-7-5-18(6-8-21)14-28-27(33)26-24(31)10-9-22(35-26)11-12-29-15-19-13-20(17-29)23-3-2-4-25(32)30(23)16-19/h2-8,19-20,22,24,26,31H,9-17H2,1H3,(H,28,33)/t19-,20+,22-,24-,26-/m0/s1.

What are the key properties of (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide?

(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide is sourced from PubChem (CID 38026379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).