4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid

C73H80F2N14O13 — CID 166740201

About 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid

4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid (PubChem CID 166740201) has the molecular formula C73H80F2N14O13 and a molecular weight of 1399.52 g/mol. Its IUPAC name is 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid.

Molecular Properties

• Compound Name: 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid
• PubChem CID: 166740201
• Molecular Formula: C73H80F2N14O13
• Molecular Weight: 1399.52 g/mol
• Exact Mass: 1398.60
• IUPAC Name: 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid
• SMILES: CC[C@@]12CCCN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(O)C(C=CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@@H](C)NC(=O)Cc1ccc(cc1)CNC(=O)c1ccc(cc1)C[C@@H](C(N)=O)NC2=O
• InChI: InChI=1S/C73H80F2N14O13/c1-4-73-25-6-26-89(73)71(100)61(28-42-15-21-51(102-3)22-16-42)87-70(99)60(34-50-38-77-39-81-50)86-67(96)56(7-5-8-63(91)92)83-68(97)59(31-47-37-79-55-24-20-49(75)33-53(47)55)85-69(98)58(30-46-36-78-54-23-19-48(74)32-52(46)54)84-65(94)40(2)82-62(90)29-43-9-11-44(12-10-43)35-80-66(95)45-17-13-41(14-18-45)27-57(64(76)93)88-72(73)101/h5,7,9-24,32-33,36-40,56-61,67,78-79,86,96H,4,6,8,25-31,34-35H2,1-3H3,(H2,76,93)(H,77,81)(H,80,95)(H,82,90)(H,83,97)(H,84,94)(H,85,98)(H,87,99)(H,88,101)(H,91,92)/t40-,56?,57+,58+,59+,60+,61+,67?,73+/m1/s1
• InChIKey: JBTLHQVNZJOXNY-HSBWBJPESA-N
• XLogP: 3.15
• TPSA: 406.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.52
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid?

The IUPAC name of 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid (CID 166740201) is 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid.

What is the SMILES notation for 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid?

The canonical SMILES for 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid is CC[C@@]12CCCN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(O)C(C=CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@@H](C)NC(=O)Cc1ccc(cc1)CNC(=O)c1ccc(cc1)C[C@@H](C(N)=O)NC2=O.

What is the InChIKey of 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid?

The InChIKey is JBTLHQVNZJOXNY-HSBWBJPESA-N. The full InChI is InChI=1S/C73H80F2N14O13/c1-4-73-25-6-26-89(73)71(100)61(28-42-15-21-51(102-3)22-16-42)87-70(99)60(34-50-38-77-39-81-50)86-67(96)56(7-5-8-63(91)92)83-68(97)59(31-47-37-79-55-24-20-49(75)33-53(47)55)85-69(98)58(30-46-36-78-54-23-19-48(74)32-52(46)54)84-65(94)40(2)82-62(90)29-43-9-11-44(12-10-43)35-80-66(95)45-17-13-41(14-18-45)27-57(64(76)93)88-72(73)101/h5,7,9-24,32-33,36-40,56-61,67,78-79,86,96H,4,6,8,25-31,34-35H2,1-3H3,(H2,76,93)(H,77,81)(H,80,95)(H,82,90)(H,83,97)(H,84,94)(H,85,98)(H,87,99)(H,88,101)(H,91,92)/t40-,56?,57+,58+,59+,60+,61+,67?,73+/m1/s1.

What are the key properties of 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid?

4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid has a molecular weight of 1399.52 g/mol, XLogP of 3.15, 14 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10S,13S,19S,22S,28S,31S,34R)-10-carbamoyl-13-ethyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-24-hydroxy-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-34-methyl-4,12,18,21,27,30,33,36-octaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]but-3-enoic acid is sourced from PubChem (CID 166740201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).