(5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide

C85H131N17O15S — CID 158668080

About (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide

(5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide (PubChem CID 158668080) has the molecular formula C85H131N17O15S and a molecular weight of 1663.15 g/mol. Its IUPAC name is (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide
• PubChem CID: 158668080
• Molecular Formula: C85H131N17O15S
• Molecular Weight: 1663.15 g/mol
• Exact Mass: 1661.97
• IUPAC Name: (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide
• SMILES: CC(C)C[C@@H]1CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)c2cccc(c2)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C85H131N17O15S/c1-45(2)33-57-43-70(104)60(34-46(3)4)94-81(115)68-29-22-32-102(68)84(117)65(38-50(11)12)99-75(109)59(27-20-30-89-85(87)88)93-76(110)63(36-48(7)8)97-78(112)64(37-49(9)10)98-79(113)66-44-118-82(100-66)56-26-19-25-55(40-56)41-61(71(86)105)95-77(111)62(35-47(5)6)96-72(106)52(14)91-74(108)58(39-54-23-17-16-18-24-54)42-69(103)51(13)90-80(114)67-28-21-31-101(67)83(116)53(15)92-73(57)107/h16-19,23-26,40,45-53,57-68H,20-22,27-39,41-44H2,1-15H3,(H2,86,105)(H,90,114)(H,91,108)(H,92,107)(H,93,110)(H,94,115)(H,95,111)(H,96,106)(H,97,112)(H,98,113)(H,99,109)(H4,87,88,89)/t51-,52-,53-,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
• InChIKey: IDPLUBDQMUAKSN-VQTWGFMYSA-N
• XLogP: 3.20
• TPSA: 485.61 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.15
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide?

The IUPAC name of (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide (CID 158668080) is (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide.

What is the SMILES notation for (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide?

The canonical SMILES for (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide is CC(C)C[C@@H]1CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)c2cccc(c2)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O.

What is the InChIKey of (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide?

The InChIKey is IDPLUBDQMUAKSN-VQTWGFMYSA-N. The full InChI is InChI=1S/C85H131N17O15S/c1-45(2)33-57-43-70(104)60(34-46(3)4)94-81(115)68-29-22-32-102(68)84(117)65(38-50(11)12)99-75(109)59(27-20-30-89-85(87)88)93-76(110)63(36-48(7)8)97-78(112)64(37-49(9)10)98-79(113)66-44-118-82(100-66)56-26-19-25-55(40-56)41-61(71(86)105)95-77(111)62(35-47(5)6)96-72(106)52(14)91-74(108)58(39-54-23-17-16-18-24-54)42-69(103)51(13)90-80(114)67-28-21-31-101(67)83(116)53(15)92-73(57)107/h16-19,23-26,40,45-53,57-68H,20-22,27-39,41-44H2,1-15H3,(H2,86,105)(H,90,114)(H,91,108)(H,92,107)(H,93,110)(H,94,115)(H,95,111)(H,96,106)(H,97,112)(H,98,113)(H,99,109)(H4,87,88,89)/t51-,52-,53-,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1.

What are the key properties of (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide?

(5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide has a molecular weight of 1663.15 g/mol, XLogP of 3.20, 19 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11S,14S,17S,23S,26S,29R,32S,38S,41S,44R,47S,50S,53S)-44-benzyl-14-[3-(diaminomethylideneamino)propyl]-32,41,47-trimethyl-8,11,17,26,29,50-hexakis(2-methylpropyl)-6,9,12,15,18,24,27,30,33,39,42,45,48,51-tetradecaoxo-3-thia-7,10,13,16,19,25,31,34,40,46,49,52,60-tridecazapentacyclo[53.3.1.12,5.019,23.034,38]hexaconta-1(58),2(60),55(59),56-tetraene-53-carboxamide is sourced from PubChem (CID 158668080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).