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

C69H82F2N14O12S2 — CID 162654098

IUPAC2-[(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
SMILESC[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=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)NC1=O
InChIInChI=1S/C69H82F2N14O12S2/c1-39-61(90)80-54(27-43-33-75-51-16-12-45(70)29-49(43)51)63(92)81-55(28-44-34-76-52-17-13-46(71)30-50(44)52)64(93)83-57(32-60(88)89)66(95)82-56(31-47-35-73-38-77-47)65(94)84-58(26-40-10-14-48(86)15-11-40)67(96)85-22-6-19-69(85,2)68(97)74-21-24-99-37-42-8-5-7-41(25-42)36-98-23-18-59(87)79-53(62(91)78-39)9-3-4-20-72/h5,7-8,10-17,25,29-30,33-35,38-39,53-58,75-76,86H,3-4,6,9,18-24,26-28,31-32,36-37,72H2,1-2H3,(H,73,77)(H,74,97)(H,78,91)(H,79,87)(H,80,90)(H,81,92)(H,82,95)(H,83,93)(H,84,94)(H,88,89)/t39-,53+,54+,55+,56+,57+,58+,69+/m1/s1
InChIKeyPGYQBTHDSQHEAE-OZRKLFKKSA-N
MW1401.63 g/mol
LogP3.71
Rot. Bonds14

About 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

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 (PubChem CID 162654098) has the molecular formula C69H82F2N14O12S2 and a molecular weight of 1401.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162654098
Molecular FormulaC69H82F2N14O12S2
Molecular Weight1401.63 g/mol
Exact Mass1400.56
IUPAC Name2-[(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
SMILESC[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=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)NC1=O
InChIInChI=1S/C69H82F2N14O12S2/c1-39-61(90)80-54(27-43-33-75-51-16-12-45(70)29-49(43)51)63(92)81-55(28-44-34-76-52-17-13-46(71)30-50(44)52)64(93)83-57(32-60(88)89)66(95)82-56(31-47-35-73-38-77-47)65(94)84-58(26-40-10-14-48(86)15-11-40)67(96)85-22-6-19-69(85,2)68(97)74-21-24-99-37-42-8-5-7-41(25-42)36-98-23-18-59(87)79-53(62(91)78-39)9-3-4-20-72/h5,7-8,10-17,25,29-30,33-35,38-39,53-58,75-76,86H,3-4,6,9,18-24,26-28,31-32,36-37,72H2,1-2H3,(H,73,77)(H,74,97)(H,78,91)(H,79,87)(H,80,90)(H,81,92)(H,82,95)(H,83,93)(H,84,94)(H,88,89)/t39-,53+,54+,55+,56+,57+,58+,69+/m1/s1
InChIKeyPGYQBTHDSQHEAE-OZRKLFKKSA-N
XLogP3.71
TPSA396.92 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.63
LogP ≤ 53.71
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=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)NC1=O.
What is the InChIKey of 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?
The InChIKey is PGYQBTHDSQHEAE-OZRKLFKKSA-N. The full InChI is InChI=1S/C69H82F2N14O12S2/c1-39-61(90)80-54(27-43-33-75-51-16-12-45(70)29-49(43)51)63(92)81-55(28-44-34-76-52-17-13-46(71)30-50(44)52)64(93)83-57(32-60(88)89)66(95)82-56(31-47-35-73-38-77-47)65(94)84-58(26-40-10-14-48(86)15-11-40)67(96)85-22-6-19-69(85,2)68(97)74-21-24-99-37-42-8-5-7-41(25-42)36-98-23-18-59(87)79-53(62(91)78-39)9-3-4-20-72/h5,7-8,10-17,25,29-30,33-35,38-39,53-58,75-76,86H,3-4,6,9,18-24,26-28,31-32,36-37,72H2,1-2H3,(H,73,77)(H,74,97)(H,78,91)(H,79,87)(H,80,90)(H,81,92)(H,82,95)(H,83,93)(H,84,94)(H,88,89)/t39-,53+,54+,55+,56+,57+,58+,69+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1401.63 g/mol, XLogP of 3.71, 14 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162654098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).