3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid

C70H105N15O18S2 — CID 174061577

About 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid

3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid (PubChem CID 174061577) has the molecular formula C70H105N15O18S2 and a molecular weight of 1508.83 g/mol. Its IUPAC name is 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid
• PubChem CID: 174061577
• Molecular Formula: C70H105N15O18S2
• Molecular Weight: 1508.83 g/mol
• Exact Mass: 1507.72
• IUPAC Name: 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid
• SMILES: CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C=NOCCCCCCOc2cc(CSC)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C70H105N15O18S2/c1-7-8-16-48-61(94)80-51(35-58(90)91)64(97)82-52(36-70(3,4)5)68(101)85-28-15-19-55(85)66(99)81-50(34-42-20-22-45(86)23-21-42)63(96)78-49(24-25-57(88)89)62(95)83-53(59(71)92)40-105-39-44-31-43(38-104-6)32-46(33-44)102-29-11-9-10-12-30-103-75-37-56(87)77-47(17-13-26-74-69(72)73)60(93)76-41(2)67(100)84-27-14-18-54(84)65(98)79-48/h20-23,31-33,37,41,47-55,86H,7-19,24-30,34-36,38-40H2,1-6H3,(H2,71,92)(H,76,93)(H,77,87)(H,78,96)(H,79,98)(H,80,94)(H,81,99)(H,82,97)(H,83,95)(H,88,89)(H,90,91)(H4,72,73,74)/t41-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
• InChIKey: MRGPREIZOWJEGW-GFSSGLRNSA-N
• XLogP: 1.07
• TPSA: 506.56 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.83
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

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 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid?

The IUPAC name of 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid (CID 174061577) is 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid.

What is the SMILES notation for 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid?

The canonical SMILES for 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid is CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C=NOCCCCCCOc2cc(CSC)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid?

The InChIKey is MRGPREIZOWJEGW-GFSSGLRNSA-N. The full InChI is InChI=1S/C70H105N15O18S2/c1-7-8-16-48-61(94)80-51(35-58(90)91)64(97)82-52(36-70(3,4)5)68(101)85-28-15-19-55(85)66(99)81-50(34-42-20-22-45(86)23-21-42)63(96)78-49(24-25-57(88)89)62(95)83-53(59(71)92)40-105-39-44-31-43(38-104-6)32-46(33-44)102-29-11-9-10-12-30-103-75-37-56(87)77-47(17-13-26-74-69(72)73)60(93)76-41(2)67(100)84-27-14-18-54(84)65(98)79-48/h20-23,31-33,37,41,47-55,86H,7-19,24-30,34-36,38-40H2,1-6H3,(H2,71,92)(H,76,93)(H,77,87)(H,78,96)(H,79,98)(H,80,94)(H,81,99)(H,82,97)(H,83,95)(H,88,89)(H,90,91)(H4,72,73,74)/t41-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid?

3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid has a molecular weight of 1508.83 g/mol, XLogP of 1.07, 18 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R,8S,11S,14S,20S,23S,26S,29S,35S,38S)-26-butyl-5-carbamoyl-23-(carboxymethyl)-38-[3-(diaminomethylideneamino)propyl]-20-(2,2-dimethylpropyl)-11-[(4-hydroxyphenyl)methyl]-35-methyl-53-(methylsulfanylmethyl)-7,10,13,19,22,25,28,34,37,40-decaoxo-43,50-dioxa-3-thia-6,9,12,18,21,24,27,33,36,39,42-undecazatetracyclo[49.3.1.014,18.029,33]pentapentaconta-1(54),41,51(55),52-tetraen-8-yl]propanoic acid is sourced from PubChem (CID 174061577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).