methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C35H51N5O8S2 — CID 155283771

About methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 155283771) has the molecular formula C35H51N5O8S2 and a molecular weight of 733.95 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 155283771
• Molecular Formula: C35H51N5O8S2
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.32
• IUPAC Name: methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CSCCCCCN=C=S)COCC2)n1
• InChI: InChI=1S/C35H51N5O8S2/c1-43-34(41)32-10-6-8-29(37-32)24-39-13-17-45-21-22-46-18-14-40(25-30-9-7-11-33(38-30)35(42)44-2)16-20-48-31(26-47-19-15-39)27-50-23-5-3-4-12-36-28-49/h6-11,31H,3-5,12-27H2,1-2H3/t31-/m0/s1
• InChIKey: UQNKEXOKNOKTCZ-HKBQPEDESA-N
• XLogP: 3.81
• TPSA: 134.14 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 155283771) is methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CSCCCCCN=C=S)COCC2)n1.

What is the InChIKey of methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is UQNKEXOKNOKTCZ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H51N5O8S2/c1-43-34(41)32-10-6-8-29(37-32)24-39-13-17-45-21-22-46-18-14-40(25-30-9-7-11-33(38-30)35(42)44-2)16-20-48-31(26-47-19-15-39)27-50-23-5-3-4-12-36-28-49/h6-11,31H,3-5,12-27H2,1-2H3/t31-/m0/s1.

What are the key properties of methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 733.95 g/mol, XLogP of 3.81, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-2-(5-isothiocyanatopentylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155283771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).