2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid

C67H73F2N15O12S2 — CID 169069932

About 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid

2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid (PubChem CID 169069932) has the molecular formula C67H73F2N15O12S2 and a molecular weight of 1382.54 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
• PubChem CID: 169069932
• Molecular Formula: C67H73F2N15O12S2
• Molecular Weight: 1382.54 g/mol
• Exact Mass: 1381.50
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
• SMILES: CC1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)c2cnc1[nH]2
• InChI: InChI=1S/C67H73F2N15O12S2/c1-35-59-74-30-54(77-59)64(94)79-50(22-40-28-73-48-14-10-42(69)24-46(40)48)60(90)78-49(21-39-27-72-47-13-9-41(68)23-45(39)47)61(91)81-52(26-57(87)88)63(93)80-51(25-43-29-71-34-75-43)62(92)82-53(20-36-7-11-44(85)12-8-36)65(95)84-17-4-16-67(84,2)66(96)83-55(58(70)89)33-98-32-38-6-3-5-37(19-38)31-97-18-15-56(86)76-35/h3,5-14,19,23-24,27-30,34-35,49-53,55,72-73,85H,4,15-18,20-22,25-26,31-33H2,1-2H3,(H2,70,89)(H,71,75)(H,74,77)(H,76,86)(H,78,90)(H,79,94)(H,80,93)(H,81,91)(H,82,92)(H,83,96)(H,87,88)/t35?,49-,50-,51-,52-,53-,55-,67-/m0/s1
• InChIKey: MGOJXYFVXWYYTD-ZDOJFIIFSA-N
• XLogP: 3.66
• TPSA: 413.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid (CID 169069932) is 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid is CC1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)c2cnc1[nH]2.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid?

The InChIKey is MGOJXYFVXWYYTD-ZDOJFIIFSA-N. The full InChI is InChI=1S/C67H73F2N15O12S2/c1-35-59-74-30-54(77-59)64(94)79-50(22-40-28-73-48-14-10-42(69)24-46(40)48)60(90)78-49(21-39-27-72-47-13-9-41(68)23-45(39)47)61(91)81-52(26-57(87)88)63(93)80-51(25-43-29-71-34-75-43)62(92)82-53(20-36-7-11-44(85)12-8-36)65(95)84-17-4-16-67(84,2)66(96)83-55(58(70)89)33-98-32-38-6-3-5-37(19-38)31-97-18-15-56(86)76-35/h3,5-14,19,23-24,27-30,34-35,49-53,55,72-73,85H,4,15-18,20-22,25-26,31-33H2,1-2H3,(H2,70,89)(H,71,75)(H,74,77)(H,76,86)(H,78,90)(H,79,94)(H,80,93)(H,81,91)(H,82,92)(H,83,96)(H,87,88)/t35?,49-,50-,51-,52-,53-,55-,67-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid?

2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid has a molecular weight of 1382.54 g/mol, XLogP of 3.66, 11 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38-dithia-6,12,15,18,21,24,27,31,34,45-decazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid is sourced from PubChem (CID 169069932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).