methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C53H66N4O10S — CID 155283823

About methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 155283823) has the molecular formula C53H66N4O10S and a molecular weight of 951.20 g/mol. Its IUPAC name is methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 155283823
• Molecular Formula: C53H66N4O10S
• Molecular Weight: 951.20 g/mol
• Exact Mass: 950.45
• IUPAC Name: methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: C#Cc1ccccc1C(Cc1ccccc1C)C(=O)CCC(=O)NCCSC[C@@H]1COCCN(Cc2cccc(C(=O)OC)c2)CCOCCOCCN(Cc2cccc(C(=O)OC)n2)CCO1
• InChI: InChI=1S/C53H66N4O10S/c1-5-42-14-8-9-18-47(42)48(35-43-15-7-6-12-40(43)2)50(58)20-21-51(59)54-22-33-68-39-46-38-66-29-25-56(36-41-13-10-16-44(34-41)52(60)62-3)23-27-64-31-32-65-28-24-57(26-30-67-46)37-45-17-11-19-49(55-45)53(61)63-4/h1,6-19,34,46,48H,20-33,35-39H2,2-4H3,(H,54,59)/t46-,48?/m0/s1
• InChIKey: MPBUXRMOKKDLHS-FKVIKMHESA-N
• XLogP: 5.92
• TPSA: 155.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.20
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 155283823) is methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is C#Cc1ccccc1C(Cc1ccccc1C)C(=O)CCC(=O)NCCSC[C@@H]1COCCN(Cc2cccc(C(=O)OC)c2)CCOCCOCCN(Cc2cccc(C(=O)OC)n2)CCO1.

What is the InChIKey of methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is MPBUXRMOKKDLHS-FKVIKMHESA-N. The full InChI is InChI=1S/C53H66N4O10S/c1-5-42-14-8-9-18-47(42)48(35-43-15-7-6-12-40(43)2)50(58)20-21-51(59)54-22-33-68-39-46-38-66-29-25-56(36-41-13-10-16-44(34-41)52(60)62-3)23-27-64-31-32-65-28-24-57(26-30-67-46)37-45-17-11-19-49(55-45)53(61)63-4/h1,6-19,34,46,48H,20-33,35-39H2,2-4H3,(H,54,59)/t46-,48?/m0/s1.

What are the key properties of methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 951.20 g/mol, XLogP of 5.92, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(3S)-3-[2-[[5-(2-ethynylphenyl)-6-(2-methylphenyl)-4-oxohexanoyl]amino]ethylsulfanylmethyl]-16-[(3-methoxycarbonylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155283823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).