methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate

C29H37N5O8 — CID 23901910

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

methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate (PubChem CID 23901910) has the molecular formula C29H37N5O8 and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate
• PubChem CID: 23901910
• Molecular Formula: C29H37N5O8
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.26
• IUPAC Name: methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3C(=O)CC3OC(C)=O)ccc21
• InChI: InChI=1S/C29H37N5O8/c1-19(8-4-6-13-32-18-21(12-15-35)30-31-32)29(40)23-16-22(34-25(37)17-26(34)42-20(2)36)10-11-24(23)33(28(29)39)14-7-5-9-27(38)41-3/h4,8,10-11,16,18-19,26,35,40H,5-7,9,12-15,17H2,1-3H3/b8-4+/t19-,26?,29+/m0/s1
• InChIKey: TWPHDUPVFJHFHC-KRVZHZJASA-N
• XLogP: 1.60
• TPSA: 164.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate (CID 23901910) is methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate.

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

The canonical SMILES for methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3C(=O)CC3OC(C)=O)ccc21.

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

The InChIKey is TWPHDUPVFJHFHC-KRVZHZJASA-N. The full InChI is InChI=1S/C29H37N5O8/c1-19(8-4-6-13-32-18-21(12-15-35)30-31-32)29(40)23-16-22(34-25(37)17-26(34)42-20(2)36)10-11-24(23)33(28(29)39)14-7-5-9-27(38)41-3/h4,8,10-11,16,18-19,26,35,40H,5-7,9,12-15,17H2,1-3H3/b8-4+/t19-,26?,29+/m0/s1.

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

methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate has a molecular weight of 583.64 g/mol, XLogP of 1.60, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate is sourced from PubChem (CID 23901910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).