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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid

C68H72F2N12O13S2 — CID 161009394

IUPAC2-[(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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
SMILESC[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)c1ccc(o1)CNC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
InChIInChI=1S/C68H72F2N12O13S2/c1-68-17-3-18-82(68)66(93)55(21-37-6-10-46(83)11-7-37)80-64(91)54(28-45-31-72-36-76-45)78-62(89)40(25-60(86)87)24-57(84)52(22-41-29-73-50-13-8-43(69)26-48(41)50)77-63(90)53(23-42-30-74-51-14-9-44(70)27-49(42)51)79-65(92)58-15-12-47(95-58)32-75-59(85)16-19-96-33-38-4-2-5-39(20-38)34-97-35-56(61(71)88)81-67(68)94/h2,4-15,20,26-27,29-31,36,40,52-56,73-74,83H,3,16-19,21-25,28,32-35H2,1H3,(H2,71,88)(H,72,76)(H,75,85)(H,77,90)(H,78,89)(H,79,92)(H,80,91)(H,81,94)(H,86,87)/t40-,52-,53-,54-,55-,56-,68-/m0/s1
InChIKeyTWXXUUHVYZXZKA-NTLXLJJASA-N
MW1367.52 g/mol
LogP5.06
Rot. Bonds11

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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid (PubChem CID 161009394) has the molecular formula C68H72F2N12O13S2 and a molecular weight of 1367.52 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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid.

Molecular Properties

Compound Name2-[(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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
PubChem CID161009394
Molecular FormulaC68H72F2N12O13S2
Molecular Weight1367.52 g/mol
Exact Mass1366.48
IUPAC Name2-[(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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
SMILESC[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)c1ccc(o1)CNC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
InChIInChI=1S/C68H72F2N12O13S2/c1-68-17-3-18-82(68)66(93)55(21-37-6-10-46(83)11-7-37)80-64(91)54(28-45-31-72-36-76-45)78-62(89)40(25-60(86)87)24-57(84)52(22-41-29-73-50-13-8-43(69)26-48(41)50)77-63(90)53(23-42-30-74-51-14-9-44(70)27-49(42)51)79-65(92)58-15-12-47(95-58)32-75-59(85)16-19-96-33-38-4-2-5-39(20-38)34-97-35-56(61(71)88)81-67(68)94/h2,4-15,20,26-27,29-31,36,40,52-56,73-74,83H,3,16-19,21-25,28,32-35H2,1H3,(H2,71,88)(H,72,76)(H,75,85)(H,77,90)(H,78,89)(H,79,92)(H,80,91)(H,81,94)(H,86,87)/t40-,52-,53-,54-,55-,56-,68-/m0/s1
InChIKeyTWXXUUHVYZXZKA-NTLXLJJASA-N
XLogP5.06
TPSA386.00 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.52
LogP ≤ 55.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze 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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid with MolForge

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Related Compounds

2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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 162654098
CID 137635047
CID 137635047
CID 137661214
CID 137661214
CID 162643139
CID 162643139
CID 162647412
CID 162647412
CID 162647677
CID 162647677
CID 162649048
CID 162649048
CID 162649521
CID 162649521
CID 162652940
CID 162652940
CID 162653465
CID 162653465
CID 162653624
CID 162653624
CID 162656424
CID 162656424

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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid (CID 161009394) 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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-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)CC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)c1ccc(o1)CNC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O.
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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid?
The InChIKey is TWXXUUHVYZXZKA-NTLXLJJASA-N. The full InChI is InChI=1S/C68H72F2N12O13S2/c1-68-17-3-18-82(68)66(93)55(21-37-6-10-46(83)11-7-37)80-64(91)54(28-45-31-72-36-76-45)78-62(89)40(25-60(86)87)24-57(84)52(22-41-29-73-50-13-8-43(69)26-48(41)50)77-63(90)53(23-42-30-74-51-14-9-44(70)27-49(42)51)79-65(92)58-15-12-47(95-58)32-75-59(85)16-19-96-33-38-4-2-5-39(20-38)34-97-35-56(61(71)88)81-67(68)94/h2,4-15,20,26-27,29-31,36,40,52-56,73-74,83H,3,16-19,21-25,28,32-35H2,1H3,(H2,71,88)(H,72,76)(H,75,85)(H,77,90)(H,78,89)(H,79,92)(H,80,91)(H,81,94)(H,86,87)/t40-,52-,53-,54-,55-,56-,68-/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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[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 1367.52 g/mol, XLogP of 5.06, 11 rotatable bonds, 12 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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,24,27,34-heptazatetracyclo[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 161009394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).