1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate

C52H46N2O6 — CID 23975634

About 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate

1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate (PubChem CID 23975634) has the molecular formula C52H46N2O6 and a molecular weight of 794.95 g/mol. Its IUPAC name is 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate.

Molecular Properties

• Compound Name: 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
• PubChem CID: 23975634
• Molecular Formula: C52H46N2O6
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.34
• IUPAC Name: 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
• SMILES: C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c2cccc3ccccc23)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C52H46N2O6/c1-3-14-48(60-35(2)56)50-49(53(34-41-21-11-19-38-17-7-9-22-43(38)41)52(58)45-24-12-20-39-18-8-10-23-44(39)45)46-33-42(59-32-13-31-55)29-30-47(46)54(50)51(57)40-27-25-37(26-28-40)36-15-5-4-6-16-36/h3-12,15-30,33,48-50,55H,1,13-14,31-32,34H2,2H3/t48?,49-,50+/m0/s1
• InChIKey: MQVYWILPXFVDJN-ODNCIIBSSA-N
• XLogP: 10.34
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?

The IUPAC name of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate (CID 23975634) is 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate.

What is the SMILES notation for 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?

The canonical SMILES for 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate is C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c2cccc3ccccc23)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?

The InChIKey is MQVYWILPXFVDJN-ODNCIIBSSA-N. The full InChI is InChI=1S/C52H46N2O6/c1-3-14-48(60-35(2)56)50-49(53(34-41-21-11-19-38-17-7-9-22-43(38)41)52(58)45-24-12-20-39-18-8-10-23-44(39)45)46-33-42(59-32-13-31-55)29-30-47(46)54(50)51(57)40-27-25-37(26-28-40)36-15-5-4-6-16-36/h3-12,15-30,33,48-50,55H,1,13-14,31-32,34H2,2H3/t48?,49-,50+/m0/s1.

What are the key properties of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?

1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate has a molecular weight of 794.95 g/mol, XLogP of 10.34, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[naphthalene-1-carbonyl(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate is sourced from PubChem (CID 23975634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).