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

C32H37N5O7 — CID 23759759

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

methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate (PubChem CID 23759759) has the molecular formula C32H37N5O7 and a molecular weight of 603.68 g/mol. Its IUPAC name is methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate
• PubChem CID: 23759759
• Molecular Formula: C32H37N5O7
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.27
• IUPAC Name: methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3C(=O)COc4ccccc43)ccc21
• InChI: InChI=1S/C32H37N5O7/c1-22(9-5-7-16-35-20-23(15-18-38)33-34-35)32(42)25-19-24(37-27-10-3-4-11-28(27)44-21-29(37)39)13-14-26(25)36(31(32)41)17-8-6-12-30(40)43-2/h3-5,9-11,13-14,19-20,22,38,42H,6-8,12,15-18,21H2,1-2H3/b9-5+/t22-,32+/m1/s1
• InChIKey: XKDLXGSVORJFCF-GAJMMUGDSA-N
• XLogP: 3.03
• TPSA: 147.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	3.03
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-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate (CID 23759759) is methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate.

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

The canonical SMILES for methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3C(=O)COc4ccccc43)ccc21.

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

The InChIKey is XKDLXGSVORJFCF-GAJMMUGDSA-N. The full InChI is InChI=1S/C32H37N5O7/c1-22(9-5-7-16-35-20-23(15-18-38)33-34-35)32(42)25-19-24(37-27-10-3-4-11-28(27)44-21-29(37)39)13-14-26(25)36(31(32)41)17-8-6-12-30(40)43-2/h3-5,9-11,13-14,19-20,22,38,42H,6-8,12,15-18,21H2,1-2H3/b9-5+/t22-,32+/m1/s1.

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

methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate has a molecular weight of 603.68 g/mol, XLogP of 3.03, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)indol-1-yl]pentanoate is sourced from PubChem (CID 23759759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).