2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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

C67H79F2N15O13S2 — CID 167256651

About 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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 167256651) has the molecular formula C67H79F2N15O13S2 and a molecular weight of 1404.59 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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: 167256651
• Molecular Formula: C67H79F2N15O13S2
• Molecular Weight: 1404.59 g/mol
• Exact Mass: 1403.54
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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: C[C@@]12CCCN1C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
• InChI: InChI=1S/C67H79F2N15O13S2/c1-67-16-3-18-84(67)65(96)54(21-36-6-10-44(85)11-7-36)82-63(94)52(26-43-30-72-35-76-43)80-64(95)53(27-58(88)89)81-62(93)51(23-40-29-74-48-13-9-42(69)25-46(40)48)79-61(92)50(22-39-28-73-47-12-8-41(68)24-45(39)47)78-57(87)31-75-60(91)49(14-17-70)77-56(86)15-19-98-32-37-4-2-5-38(20-37)33-99-34-55(59(71)90)83-66(67)97/h2,4-13,20,24-25,28-30,35,49-55,65,73-74,85,96H,3,14-19,21-23,26-27,31-34,70H2,1H3,(H2,71,90)(H,72,76)(H,75,91)(H,77,86)(H,78,87)(H,79,92)(H,80,95)(H,81,93)(H,82,94)(H,83,97)(H,88,89)/t49-,50-,51-,52-,53-,54-,55-,65?,67-/m0/s1
• InChIKey: IWSSZLXMUJAMPE-YUMHZURNSA-N
• XLogP: 1.19
• TPSA: 443.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.59
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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 167256651) is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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 C[C@@]12CCCN1C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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 IWSSZLXMUJAMPE-YUMHZURNSA-N. The full InChI is InChI=1S/C67H79F2N15O13S2/c1-67-16-3-18-84(67)65(96)54(21-36-6-10-44(85)11-7-36)82-63(94)52(26-43-30-72-35-76-43)80-64(95)53(27-58(88)89)81-62(93)51(23-40-29-74-48-13-9-42(69)25-46(40)48)79-61(92)50(22-39-28-73-47-12-8-41(68)24-45(39)47)78-57(87)31-75-60(91)49(14-17-70)77-56(86)15-19-98-32-37-4-2-5-38(20-37)33-99-34-55(59(71)90)83-66(67)97/h2,4-13,20,24-25,28-30,35,49-55,65,73-74,85,96H,3,14-19,21-23,26-27,31-34,70H2,1H3,(H2,71,90)(H,72,76)(H,75,91)(H,77,86)(H,78,87)(H,79,92)(H,80,95)(H,81,93)(H,82,94)(H,83,97)(H,88,89)/t49-,50-,51-,52-,53-,54-,55-,65?,67-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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 1404.59 g/mol, XLogP of 1.19, 13 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-32-(2-aminoethyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-13-hydroxy-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-8-methyl-7,16,19,22,25,28,31,34-octaoxo-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 167256651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).