5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid

C71H83F2N13O14S2 — CID 161189797

IUPAC5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCC(=O)O)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H83F2N13O14S2/c1-40-63(92)81-55(28-44-34-76-52-18-14-46(72)30-50(44)52)65(94)82-56(29-45-35-77-53-19-15-47(73)31-51(45)53)66(95)84-58(33-62(90)91)68(97)83-57(32-48-36-74-39-78-48)67(96)85-59(27-41-12-16-49(100-3)17-13-41)69(98)86-23-7-21-71(86,2)70(99)75-22-25-102-38-43-9-6-8-42(26-43)37-101-24-20-60(87)80-54(64(93)79-40)10-4-5-11-61(88)89/h6,8-9,12-19,26,30-31,34-36,39-40,54-59,76-77H,4-5,7,10-11,20-25,27-29,32-33,37-38H2,1-3H3,(H,74,78)(H,75,99)(H,79,93)(H,80,87)(H,81,92)(H,82,94)(H,83,97)(H,84,95)(H,85,96)(H,88,89)(H,90,91)/t40-,54+,55+,56+,57+,58+,59+,71+/m1/s1
InChIKeyUTOIMUBAPYEYBD-OJNSXBJLSA-N
MW1444.65 g/mol
LogP4.53
Rot. Bonds16

About 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid

5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid (PubChem CID 161189797) has the molecular formula C71H83F2N13O14S2 and a molecular weight of 1444.65 g/mol. Its IUPAC name is 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid
PubChem CID161189797
Molecular FormulaC71H83F2N13O14S2
Molecular Weight1444.65 g/mol
Exact Mass1443.56
IUPAC Name5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCC(=O)O)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H83F2N13O14S2/c1-40-63(92)81-55(28-44-34-76-52-18-14-46(72)30-50(44)52)65(94)82-56(29-45-35-77-53-19-15-47(73)31-51(45)53)66(95)84-58(33-62(90)91)68(97)83-57(32-48-36-74-39-78-48)67(96)85-59(27-41-12-16-49(100-3)17-13-41)69(98)86-23-7-21-71(86,2)70(99)75-22-25-102-38-43-9-6-8-42(26-43)37-101-24-20-60(87)80-54(64(93)79-40)10-4-5-11-61(88)89/h6,8-9,12-19,26,30-31,34-36,39-40,54-59,76-77H,4-5,7,10-11,20-25,27-29,32-33,37-38H2,1-3H3,(H,74,78)(H,75,99)(H,79,93)(H,80,87)(H,81,92)(H,82,94)(H,83,97)(H,84,95)(H,85,96)(H,88,89)(H,90,91)/t40-,54+,55+,56+,57+,58+,59+,71+/m1/s1
InChIKeyUTOIMUBAPYEYBD-OJNSXBJLSA-N
XLogP4.53
TPSA397.20 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.65
LogP ≤ 54.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid?
The IUPAC name of 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid (CID 161189797) is 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid.
What is the SMILES notation for 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid?
The canonical SMILES for 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCC(=O)O)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid?
The InChIKey is UTOIMUBAPYEYBD-OJNSXBJLSA-N. The full InChI is InChI=1S/C71H83F2N13O14S2/c1-40-63(92)81-55(28-44-34-76-52-18-14-46(72)30-50(44)52)65(94)82-56(29-45-35-77-53-19-15-47(73)31-51(45)53)66(95)84-58(33-62(90)91)68(97)83-57(32-48-36-74-39-78-48)67(96)85-59(27-41-12-16-49(100-3)17-13-41)69(98)86-23-7-21-71(86,2)70(99)75-22-25-102-38-43-9-6-8-42(26-43)37-101-24-20-60(87)80-54(64(93)79-40)10-4-5-11-61(88)89/h6,8-9,12-19,26,30-31,34-36,39-40,54-59,76-77H,4-5,7,10-11,20-25,27-29,32-33,37-38H2,1-3H3,(H,74,78)(H,75,99)(H,79,93)(H,80,87)(H,81,92)(H,82,94)(H,83,97)(H,84,95)(H,85,96)(H,88,89)(H,90,91)/t40-,54+,55+,56+,57+,58+,59+,71+/m1/s1.
What are the key properties of 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid?
5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid has a molecular weight of 1444.65 g/mol, XLogP of 4.53, 16 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8S,14S,17S,20S,23S,26S,29R,32S)-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-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-32-yl]pentanoic acid is sourced from PubChem (CID 161189797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).