1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate

C51H48N2O6 — CID 23748042

IUPAC1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3ccccc3)cc2)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C51H48N2O6/c1-4-12-47(59-36(3)55)49-48(52(50(56)42-21-17-35(2)18-22-42)34-37-19-23-40(24-20-37)38-13-7-5-8-14-38)45-33-44(58-32-11-31-54)29-30-46(45)53(49)51(57)43-27-25-41(26-28-43)39-15-9-6-10-16-39/h4-10,13-30,33,47-49,54H,1,11-12,31-32,34H2,2-3H3/t47?,48-,49+/m0/s1
InChIKeyLYCLUNBSHGBFAZ-YAUTWHJVSA-N
MW784.95 g/mol
LogP10.01
Rot. Bonds15

About 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate

1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate (PubChem CID 23748042) has the molecular formula C51H48N2O6 and a molecular weight of 784.95 g/mol. Its IUPAC name is 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate.

Molecular Properties

Compound Name1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
PubChem CID23748042
Molecular FormulaC51H48N2O6
Molecular Weight784.95 g/mol
Exact Mass784.35
IUPAC Name1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
SMILESC=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2ccc(-c3ccccc3)cc2)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C51H48N2O6/c1-4-12-47(59-36(3)55)49-48(52(50(56)42-21-17-35(2)18-22-42)34-37-19-23-40(24-20-37)38-13-7-5-8-14-38)45-33-44(58-32-11-31-54)29-30-46(45)53(49)51(57)43-27-25-41(26-28-43)39-15-9-6-10-16-39/h4-10,13-30,33,47-49,54H,1,11-12,31-32,34H2,2-3H3/t47?,48-,49+/m0/s1
InChIKeyLYCLUNBSHGBFAZ-YAUTWHJVSA-N
XLogP10.01
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.95
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The IUPAC name of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate (CID 23748042) is 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]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-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The canonical SMILES for 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]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(Cc2ccc(-c3ccccc3)cc2)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?
The InChIKey is LYCLUNBSHGBFAZ-YAUTWHJVSA-N. The full InChI is InChI=1S/C51H48N2O6/c1-4-12-47(59-36(3)55)49-48(52(50(56)42-21-17-35(2)18-22-42)34-37-19-23-40(24-20-37)38-13-7-5-8-14-38)45-33-44(58-32-11-31-54)29-30-46(45)53(49)51(57)43-27-25-41(26-28-43)39-15-9-6-10-16-39/h4-10,13-30,33,47-49,54H,1,11-12,31-32,34H2,2-3H3/t47?,48-,49+/m0/s1.
What are the key properties of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?
1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate has a molecular weight of 784.95 g/mol, XLogP of 10.01, 15 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-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate is sourced from PubChem (CID 23748042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).