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-6,12,15,18,21,24,27,34-octazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid

C67H71F2N13O13S2 — CID 166740116

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-6,12,15,18,21,24,27,34-octazatetracyclo[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)NC(=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/C67H71F2N13O13S2/c1-67-17-3-18-82(67)65(93)54(21-36-6-10-44(83)11-7-36)80-62(90)52(26-43-30-71-35-75-43)77-63(91)53(27-58(85)86)78-60(88)50(22-39-28-72-48-13-8-41(68)24-46(39)48)76-61(89)51(23-40-29-73-49-14-9-42(69)25-47(40)49)79-64(92)56-15-12-45(95-56)31-74-57(84)16-19-96-32-37-4-2-5-38(20-37)33-97-34-55(59(70)87)81-66(67)94/h2,4-15,20,24-25,28-30,35,50-55,72-73,83H,3,16-19,21-23,26-27,31-34H2,1H3,(H2,70,87)(H,71,75)(H,74,84)(H,76,89)(H,77,91)(H,78,88)(H,79,92)(H,80,90)(H,81,94)(H,85,86)/t50-,51-,52-,53-,54-,55-,67-/m0/s1
InChIKeyZZCCDWRCSGHVDC-QOAMPTFKSA-N
MW1368.51 g/mol
LogP3.97
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-6,12,15,18,21,24,27,34-octazatetracyclo[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-6,12,15,18,21,24,27,34-octazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid (PubChem CID 166740116) has the molecular formula C67H71F2N13O13S2 and a molecular weight of 1368.51 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-6,12,15,18,21,24,27,34-octazatetracyclo[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-6,12,15,18,21,24,27,34-octazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
PubChem CID166740116
Molecular FormulaC67H71F2N13O13S2
Molecular Weight1368.51 g/mol
Exact Mass1367.47
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-6,12,15,18,21,24,27,34-octazatetracyclo[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)NC(=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/C67H71F2N13O13S2/c1-67-17-3-18-82(67)65(93)54(21-36-6-10-44(83)11-7-36)80-62(90)52(26-43-30-71-35-75-43)77-63(91)53(27-58(85)86)78-60(88)50(22-39-28-72-48-13-8-41(68)24-46(39)48)76-61(89)51(23-40-29-73-49-14-9-42(69)25-47(40)49)79-64(92)56-15-12-45(95-56)31-74-57(84)16-19-96-32-37-4-2-5-38(20-37)33-97-34-55(59(70)87)81-66(67)94/h2,4-15,20,24-25,28-30,35,50-55,72-73,83H,3,16-19,21-23,26-27,31-34H2,1H3,(H2,70,87)(H,71,75)(H,74,84)(H,76,89)(H,77,91)(H,78,88)(H,79,92)(H,80,90)(H,81,94)(H,85,86)/t50-,51-,52-,53-,54-,55-,67-/m0/s1
InChIKeyZZCCDWRCSGHVDC-QOAMPTFKSA-N
XLogP3.97
TPSA398.03 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.51
LogP ≤ 53.97
H-Bond Donors ≤ 513
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-6,12,15,18,21,24,27,34-octazatetracyclo[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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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-6,12,15,18,21,24,27,34-octazatetracyclo[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-6,12,15,18,21,24,27,34-octazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid (CID 166740116) 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-6,12,15,18,21,24,27,34-octazatetracyclo[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-6,12,15,18,21,24,27,34-octazatetracyclo[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-6,12,15,18,21,24,27,34-octazatetracyclo[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)NC(=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-6,12,15,18,21,24,27,34-octazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid?
The InChIKey is ZZCCDWRCSGHVDC-QOAMPTFKSA-N. The full InChI is InChI=1S/C67H71F2N13O13S2/c1-67-17-3-18-82(67)65(93)54(21-36-6-10-44(83)11-7-36)80-62(90)52(26-43-30-71-35-75-43)77-63(91)53(27-58(85)86)78-60(88)50(22-39-28-72-48-13-8-41(68)24-46(39)48)76-61(89)51(23-40-29-73-49-14-9-42(69)25-47(40)49)79-64(92)56-15-12-45(95-56)31-74-57(84)16-19-96-32-37-4-2-5-38(20-37)33-97-34-55(59(70)87)81-66(67)94/h2,4-15,20,24-25,28-30,35,50-55,72-73,83H,3,16-19,21-23,26-27,31-34H2,1H3,(H2,70,87)(H,71,75)(H,74,84)(H,76,89)(H,77,91)(H,78,88)(H,79,92)(H,80,90)(H,81,94)(H,85,86)/t50-,51-,52-,53-,54-,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-5-ylmethyl)-8-methyl-7,13,16,19,22,25,28,35-octaoxo-45-oxa-3,38-dithia-6,12,15,18,21,24,27,34-octazatetracyclo[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-6,12,15,18,21,24,27,34-octazatetracyclo[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 1368.51 g/mol, XLogP of 3.97, 11 rotatable bonds, 13 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-6,12,15,18,21,24,27,34-octazatetracyclo[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 166740116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).