methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate

C27H35N5O7 — CID 23759692

About methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate

methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate (PubChem CID 23759692) has the molecular formula C27H35N5O7 and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate
• PubChem CID: 23759692
• Molecular Formula: C27H35N5O7
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.25
• IUPAC Name: methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3CCOC3=O)ccc21
• InChI: InChI=1S/C27H35N5O7/c1-19(7-3-5-12-30-18-20(11-15-33)28-29-30)27(37)22-17-21(31-14-16-39-26(31)36)9-10-23(22)32(25(27)35)13-6-4-8-24(34)38-2/h3,7,9-10,17-19,33,37H,4-6,8,11-16H2,1-2H3/b7-3+/t19-,27+/m0/s1
• InChIKey: GONVMBMAVGTNBX-JBDMVKEXSA-N
• XLogP: 1.93
• TPSA: 147.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate (CID 23759692) is methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3CCOC3=O)ccc21.

What is the InChIKey of methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate?

The InChIKey is GONVMBMAVGTNBX-JBDMVKEXSA-N. The full InChI is InChI=1S/C27H35N5O7/c1-19(7-3-5-12-30-18-20(11-15-33)28-29-30)27(37)22-17-21(31-14-16-39-26(31)36)9-10-23(22)32(25(27)35)13-6-4-8-24(34)38-2/h3,7,9-10,17-19,33,37H,4-6,8,11-16H2,1-2H3/b7-3+/t19-,27+/m0/s1.

What are the key properties of methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate?

methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate has a molecular weight of 541.61 g/mol, XLogP of 1.93, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate is sourced from PubChem (CID 23759692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).