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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid

C67H72F2N14O12S3 — CID 166740148

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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
SMILESCC1NC(=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](Cc2cnc[nH]2)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)c2cnc1s2
InChIInChI=1S/C67H72F2N14O12S3/c1-35-64-74-30-55(98-64)63(93)80-50(22-40-28-73-48-14-10-42(69)24-46(40)48)60(90)77-49(21-39-27-72-47-13-9-41(68)23-45(39)47)59(89)79-52(26-57(86)87)62(92)78-51(25-43-29-71-34-75-43)61(91)81-53(20-36-7-11-44(84)12-8-36)65(94)83-17-4-16-67(83,2)66(95)82-54(58(70)88)33-97-32-38-6-3-5-37(19-38)31-96-18-15-56(85)76-35/h3,5-14,19,23-24,27-30,34-35,49-54,72-73,84H,4,15-18,20-22,25-26,31-33H2,1-2H3,(H2,70,88)(H,71,75)(H,76,85)(H,77,90)(H,78,92)(H,79,89)(H,80,93)(H,81,91)(H,82,95)(H,86,87)/t35?,49-,50-,51-,52-,53-,54-,67-/m0/s1
InChIKeyBZXZRNMTWFSRBB-BQLYPUJDSA-N
MW1399.60 g/mol
LogP4.39
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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid (PubChem CID 166740148) has the molecular formula C67H72F2N14O12S3 and a molecular weight of 1399.60 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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
PubChem CID166740148
Molecular FormulaC67H72F2N14O12S3
Molecular Weight1399.60 g/mol
Exact Mass1398.46
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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid
SMILESCC1NC(=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](Cc2cnc[nH]2)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)c2cnc1s2
InChIInChI=1S/C67H72F2N14O12S3/c1-35-64-74-30-55(98-64)63(93)80-50(22-40-28-73-48-14-10-42(69)24-46(40)48)60(90)77-49(21-39-27-72-47-13-9-41(68)23-45(39)47)59(89)79-52(26-57(86)87)62(92)78-51(25-43-29-71-34-75-43)61(91)81-53(20-36-7-11-44(84)12-8-36)65(94)83-17-4-16-67(83,2)66(95)82-54(58(70)88)33-97-32-38-6-3-5-37(19-38)31-96-18-15-56(85)76-35/h3,5-14,19,23-24,27-30,34-35,49-54,72-73,84H,4,15-18,20-22,25-26,31-33H2,1-2H3,(H2,70,88)(H,71,75)(H,76,85)(H,77,90)(H,78,92)(H,79,89)(H,80,93)(H,81,91)(H,82,95)(H,86,87)/t35?,49-,50-,51-,52-,53-,54-,67-/m0/s1
InChIKeyBZXZRNMTWFSRBB-BQLYPUJDSA-N
XLogP4.39
TPSA397.78 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.60
LogP ≤ 54.39
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid (CID 166740148) 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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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](Cc2cnc[nH]2)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)c2cnc1s2.
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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[38.3.1.129,32.08,12]pentatetraconta-1(43),29,31,40(44),41-pentaen-20-yl]acetic acid?
The InChIKey is BZXZRNMTWFSRBB-BQLYPUJDSA-N. The full InChI is InChI=1S/C67H72F2N14O12S3/c1-35-64-74-30-55(98-64)63(93)80-50(22-40-28-73-48-14-10-42(69)24-46(40)48)60(90)77-49(21-39-27-72-47-13-9-41(68)23-45(39)47)59(89)79-52(26-57(86)87)62(92)78-51(25-43-29-71-34-75-43)61(91)81-53(20-36-7-11-44(84)12-8-36)65(94)83-17-4-16-67(83,2)66(95)82-54(58(70)88)33-97-32-38-6-3-5-37(19-38)31-96-18-15-56(85)76-35/h3,5-14,19,23-24,27-30,34-35,49-54,72-73,84H,4,15-18,20-22,25-26,31-33H2,1-2H3,(H2,70,88)(H,71,75)(H,76,85)(H,77,90)(H,78,92)(H,79,89)(H,80,93)(H,81,91)(H,82,95)(H,86,87)/t35?,49-,50-,51-,52-,53-,54-,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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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 1399.60 g/mol, XLogP of 4.39, 11 rotatable bonds, 13 hydrogen bond donors, and 16 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)-8,33-dimethyl-7,13,16,19,22,25,28,35-octaoxo-3,38,45-trithia-6,12,15,18,21,24,27,31,34-nonazatetracyclo[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 166740148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).