(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide

C68H81F2N15O12S2 — CID 166611853

About (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide

(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide (PubChem CID 166611853) has the molecular formula C68H81F2N15O12S2 and a molecular weight of 1402.62 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide
• PubChem CID: 166611853
• Molecular Formula: C68H81F2N15O12S2
• Molecular Weight: 1402.62 g/mol
• Exact Mass: 1401.56
• IUPAC Name: (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C68H81F2N15O12S2/c1-37(86)60-67(96)81-54(28-45-31-73-36-77-45)64(93)82-55(23-38-10-14-46(87)15-11-38)68(97)85-20-5-9-57(85)66(95)83-56(61(72)90)35-99-34-40-7-4-6-39(22-40)33-98-21-18-58(88)78-51(8-2-3-19-71)62(91)76-32-59(89)79-52(24-41-29-74-49-16-12-43(69)26-47(41)49)63(92)80-53(65(94)84-60)25-42-30-75-50-17-13-44(70)27-48(42)50/h4,6-7,10-17,22,26-27,29-31,36-37,51-57,60,74-75,86-87H,2-3,5,8-9,18-21,23-25,28,32-35,71H2,1H3,(H2,72,90)(H,73,77)(H,76,91)(H,78,88)(H,79,89)(H,80,92)(H,81,96)(H,82,93)(H,83,95)(H,84,94)/t37-,51+,52+,53+,54+,55+,56+,57+,60+/m1/s1
• InChIKey: PRUIFYPQEOFWER-NSYYEEMBSA-N
• XLogP: 1.69
• TPSA: 422.94 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.62
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide?

The IUPAC name of (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide (CID 166611853) is (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide.

What is the SMILES notation for (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide?

The canonical SMILES for (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide?

The InChIKey is PRUIFYPQEOFWER-NSYYEEMBSA-N. The full InChI is InChI=1S/C68H81F2N15O12S2/c1-37(86)60-67(96)81-54(28-45-31-73-36-77-45)64(93)82-55(23-38-10-14-46(87)15-11-38)68(97)85-20-5-9-57(85)66(95)83-56(61(72)90)35-99-34-40-7-4-6-39(22-40)33-98-21-18-58(88)78-51(8-2-3-19-71)62(91)76-32-59(89)79-52(24-41-29-74-49-16-12-43(69)26-47(41)49)63(92)80-53(65(94)84-60)25-42-30-75-50-17-13-44(70)27-48(42)50/h4,6-7,10-17,22,26-27,29-31,36-37,51-57,60,74-75,86-87H,2-3,5,8-9,18-21,23-25,28,32-35,71H2,1H3,(H2,72,90)(H,73,77)(H,76,91)(H,78,88)(H,79,89)(H,80,92)(H,81,96)(H,82,93)(H,83,95)(H,84,94)/t37-,51+,52+,53+,54+,55+,56+,57+,60+/m1/s1.

What are the key properties of (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide?

(5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide has a molecular weight of 1402.62 g/mol, XLogP of 1.69, 14 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-triene-5-carboxamide is sourced from PubChem (CID 166611853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).