2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

C72H88F2N14O12S2 — CID 162655607

About 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (PubChem CID 162655607) has the molecular formula C72H88F2N14O12S2 and a molecular weight of 1443.71 g/mol. Its IUPAC name is 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• PubChem CID: 162655607
• Molecular Formula: C72H88F2N14O12S2
• Molecular Weight: 1443.71 g/mol
• Exact Mass: 1442.61
• IUPAC Name: 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN(C)C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C72H88F2N14O12S2/c1-42-64(92)82-57(30-46-36-77-54-19-15-48(73)32-52(46)54)66(94)83-58(31-47-37-78-55-20-16-49(74)33-53(47)55)67(95)85-60(35-63(90)91)69(97)84-59(34-50-38-75-41-79-50)68(96)86-61(29-43-13-17-51(100-5)18-14-43)70(98)88-25-9-22-72(88,2)71(99)76-23-27-102-40-45-11-8-10-44(28-45)39-101-26-21-62(89)81-56(65(93)80-42)12-6-7-24-87(3)4/h8,10-11,13-20,28,32-33,36-38,41-42,56-61,77-78H,6-7,9,12,21-27,29-31,34-35,39-40H2,1-5H3,(H,75,79)(H,76,99)(H,80,93)(H,81,89)(H,82,92)(H,83,94)(H,84,97)(H,85,95)(H,86,96)(H,90,91)/t42-,56+,57+,58+,59+,60+,61+,72+/m1/s1
• InChIKey: UILDURBDBOXHFF-WGGATNBXSA-N
• XLogP: 4.62
• TPSA: 363.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.71
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The IUPAC name of 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (CID 162655607) is 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

What is the SMILES notation for 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The canonical SMILES for 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN(C)C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The InChIKey is UILDURBDBOXHFF-WGGATNBXSA-N. The full InChI is InChI=1S/C72H88F2N14O12S2/c1-42-64(92)82-57(30-46-36-77-54-19-15-48(73)32-52(46)54)66(94)83-58(31-47-37-78-55-20-16-49(74)33-53(47)55)67(95)85-60(35-63(90)91)69(97)84-59(34-50-38-75-41-79-50)68(96)86-61(29-43-13-17-51(100-5)18-14-43)70(98)88-25-9-22-72(88,2)71(99)76-23-27-102-40-45-11-8-10-44(28-45)39-101-26-21-62(89)81-56(65(93)80-42)12-6-7-24-87(3)4/h8,10-11,13-20,28,32-33,36-38,41-42,56-61,77-78H,6-7,9,12,21-27,29-31,34-35,39-40H2,1-5H3,(H,75,79)(H,76,99)(H,80,93)(H,81,89)(H,82,92)(H,83,94)(H,84,97)(H,85,95)(H,86,96)(H,90,91)/t42-,56+,57+,58+,59+,60+,61+,72+/m1/s1.

What are the key properties of 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid has a molecular weight of 1443.71 g/mol, XLogP of 4.62, 16 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-[4-(dimethylamino)butyl]-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is sourced from PubChem (CID 162655607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).