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

C34H41N3O9 — CID 23957841

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

methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate (PubChem CID 23957841) has the molecular formula C34H41N3O9 and a molecular weight of 635.71 g/mol. Its IUPAC name is methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate
• PubChem CID: 23957841
• Molecular Formula: C34H41N3O9
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.28
• IUPAC Name: methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(N3C(=O)CC3OC(C)=O)ccc21
• InChI: InChI=1S/C34H41N3O9/c1-23(10-9-13-29(40)35(18-19-38)22-25-11-5-4-6-12-25)34(44)27-20-26(37-30(41)21-31(37)46-24(2)39)15-16-28(27)36(33(34)43)17-8-7-14-32(42)45-3/h4-6,9-12,15-16,20,23,31,38,44H,7-8,13-14,17-19,21-22H2,1-3H3/b10-9+/t23-,31?,34+/m1/s1
• InChIKey: MNBKAEQIDNTTNV-HYJVGUAOSA-N
• XLogP: 2.79
• TPSA: 153.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate (CID 23957841) is methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate.

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

The canonical SMILES for methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(N3C(=O)CC3OC(C)=O)ccc21.

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

The InChIKey is MNBKAEQIDNTTNV-HYJVGUAOSA-N. The full InChI is InChI=1S/C34H41N3O9/c1-23(10-9-13-29(40)35(18-19-38)22-25-11-5-4-6-12-25)34(44)27-20-26(37-30(41)21-31(37)46-24(2)39)15-16-28(27)36(33(34)43)17-8-7-14-32(42)45-3/h4-6,9-12,15-16,20,23,31,38,44H,7-8,13-14,17-19,21-22H2,1-3H3/b10-9+/t23-,31?,34+/m1/s1.

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

methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate has a molecular weight of 635.71 g/mol, XLogP of 2.79, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]pentanoate is sourced from PubChem (CID 23957841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).