methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane

C99H153N15O26S7 — CID 164997737

About methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane

methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane (PubChem CID 164997737) has the molecular formula C99H153N15O26S7 and a molecular weight of 2193.86 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane
• PubChem CID: 164997737
• Molecular Formula: C99H153N15O26S7
• Molecular Weight: 2193.86 g/mol
• Exact Mass: 2191.92
• IUPAC Name: methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CSCCN)COCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CSCCN=C=S)COCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CSCCNC(=O)OC(C)(C)C)COCC2)n1.S.S.S
• InChI: InChI=1S/C36H55N5O10S.C32H45N5O8S2.C31H47N5O8S.3H2S/c1-36(2,3)51-35(44)37-12-23-52-27-30-26-49-19-15-40(24-28-8-6-10-31(38-28)33(42)45-4)13-17-47-21-22-48-18-14-41(16-20-50-30)25-29-9-7-11-32(39-29)34(43)46-5;1-40-31(38)29-7-3-5-26(34-29)21-36-10-14-42-18-19-43-15-11-37(22-27-6-4-8-30(35-27)32(39)41-2)13-17-45-28(23-44-16-12-36)24-47-20-9-33-25-46;1-39-30(37)28-7-3-5-25(33-28)21-35-10-14-41-18-19-42-15-11-36(22-26-6-4-8-29(34-26)31(38)40-2)13-17-44-27(23-43-16-12-35)24-45-20-9-32;;;/h6-11,30H,12-27H2,1-5H3,(H,37,44);3-8,28H,9-24H2,1-2H3;3-8,27H,9-24,32H2,1-2H3;3*1H2/t30-;28-;27-;;;/m000.../s1
• InChIKey: HUEVJVXFVPNYPK-DLVIYGLQSA-N
• XLogP: 7.53
• TPSA: 442.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 44
• Rotatable Bonds: 32
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.86
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane?

The IUPAC name of methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane (CID 164997737) is methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane.

What is the SMILES notation for methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane?

The canonical SMILES for methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CSCCN)COCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CSCCN=C=S)COCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@H](CSCCNC(=O)OC(C)(C)C)COCC2)n1.S.S.S.

What is the InChIKey of methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane?

The InChIKey is HUEVJVXFVPNYPK-DLVIYGLQSA-N. The full InChI is InChI=1S/C36H55N5O10S.C32H45N5O8S2.C31H47N5O8S.3H2S/c1-36(2,3)51-35(44)37-12-23-52-27-30-26-49-19-15-40(24-28-8-6-10-31(38-28)33(42)45-4)13-17-47-21-22-48-18-14-41(16-20-50-30)25-29-9-7-11-32(39-29)34(43)46-5;1-40-31(38)29-7-3-5-26(34-29)21-36-10-14-42-18-19-43-15-11-37(22-27-6-4-8-30(35-27)32(39)41-2)13-17-45-28(23-44-16-12-36)24-47-20-9-33-25-46;1-39-30(37)28-7-3-5-25(33-28)21-35-10-14-41-18-19-42-15-11-36(22-26-6-4-8-29(34-26)31(38)40-2)13-17-44-27(23-43-16-12-35)24-45-20-9-32;;;/h6-11,30H,12-27H2,1-5H3,(H,37,44);3-8,28H,9-24H2,1-2H3;3-8,27H,9-24,32H2,1-2H3;3*1H2/t30-;28-;27-;;;/m000.../s1.

What are the key properties of methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane?

methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane has a molecular weight of 2193.86 g/mol, XLogP of 7.53, 32 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-2-(2-isothiocyanatoethylsulfanylmethyl)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl 6-[[(2S)-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;sulfane is sourced from PubChem (CID 164997737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).