1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea

C26H35N5O5 — CID 54630865

About 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea

1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (PubChem CID 54630865) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• PubChem CID: 54630865
• Molecular Formula: C26H35N5O5
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.26
• IUPAC Name: 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C26H35N5O5/c1-15-12-31(16(2)14-32)25(33)21-10-20(19-8-6-7-9-19)11-27-24(21)35-22(15)13-30(5)26(34)28-23-17(3)29-36-18(23)4/h8,10-11,15-16,22,32H,6-7,9,12-14H2,1-5H3,(H,28,34)/t15-,16-,22-/m1/s1
• InChIKey: IZRLBRGENPZTRE-XCGNWRKASA-N
• XLogP: 3.64
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The IUPAC name of 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (CID 54630865) is 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

What is the SMILES notation for 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The canonical SMILES for 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C.

What is the InChIKey of 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The InChIKey is IZRLBRGENPZTRE-XCGNWRKASA-N. The full InChI is InChI=1S/C26H35N5O5/c1-15-12-31(16(2)14-32)25(33)21-10-20(19-8-6-7-9-19)11-27-24(21)35-22(15)13-30(5)26(34)28-23-17(3)29-36-18(23)4/h8,10-11,15-16,22,32H,6-7,9,12-14H2,1-5H3,(H,28,34)/t15-,16-,22-/m1/s1.

What are the key properties of 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea has a molecular weight of 497.60 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is sourced from PubChem (CID 54630865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).