4-[(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]butyl-trimethylazanium

C73H91F2N14O12S2+ — CID 162659067

IUPAC4-[(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]butyl-trimethylazanium
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](CCCC[N+](C)(C)C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C73H90F2N14O12S2/c1-43-65(93)83-58(31-47-37-78-55-20-16-49(74)33-53(47)55)67(95)84-59(32-48-38-79-56-21-17-50(75)34-54(48)56)68(96)86-61(36-64(91)92)70(98)85-60(35-51-39-76-42-80-51)69(97)87-62(30-44-14-18-52(101-6)19-15-44)71(99)88-25-10-23-73(88,2)72(100)77-24-28-103-41-46-12-9-11-45(29-46)40-102-27-22-63(90)82-57(66(94)81-43)13-7-8-26-89(3,4)5/h9,11-12,14-21,29,33-34,37-39,42-43,57-62,78-79H,7-8,10,13,22-28,30-32,35-36,40-41H2,1-6H3,(H9-,76,77,80,81,82,83,84,85,86,87,90,91,92,93,94,95,96,97,98,100)/p+1/t43-,57+,58+,59+,60+,61+,62+,73+/m1/s1
InChIKeyDVEHVECPLCUXPA-BMLXZGGASA-O
MW1458.75 g/mol
LogP4.76
Rot. Bonds16

About 4-[(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]butyl-trimethylazanium

4-[(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]butyl-trimethylazanium (PubChem CID 162659067) has the molecular formula C73H91F2N14O12S2+ and a molecular weight of 1458.75 g/mol. Its IUPAC name is 4-[(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]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[(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]butyl-trimethylazanium
PubChem CID162659067
Molecular FormulaC73H91F2N14O12S2+
Molecular Weight1458.75 g/mol
Exact Mass1457.63
IUPAC Name4-[(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]butyl-trimethylazanium
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](CCCC[N+](C)(C)C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C73H90F2N14O12S2/c1-43-65(93)83-58(31-47-37-78-55-20-16-49(74)33-53(47)55)67(95)84-59(32-48-38-79-56-21-17-50(75)34-54(48)56)68(96)86-61(36-64(91)92)70(98)85-60(35-51-39-76-42-80-51)69(97)87-62(30-44-14-18-52(101-6)19-15-44)71(99)88-25-10-23-73(88,2)72(100)77-24-28-103-41-46-12-9-11-45(29-46)40-102-27-22-63(90)82-57(66(94)81-43)13-7-8-26-89(3,4)5/h9,11-12,14-21,29,33-34,37-39,42-43,57-62,78-79H,7-8,10,13,22-28,30-32,35-36,40-41H2,1-6H3,(H9-,76,77,80,81,82,83,84,85,86,87,90,91,92,93,94,95,96,97,98,100)/p+1/t43-,57+,58+,59+,60+,61+,62+,73+/m1/s1
InChIKeyDVEHVECPLCUXPA-BMLXZGGASA-O
XLogP4.76
TPSA359.90 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.75
LogP ≤ 54.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[(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]butyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(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]butyl-trimethylazanium?
The IUPAC name of 4-[(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]butyl-trimethylazanium (CID 162659067) is 4-[(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]butyl-trimethylazanium.
What is the SMILES notation for 4-[(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]butyl-trimethylazanium?
The canonical SMILES for 4-[(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]butyl-trimethylazanium 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](CCCC[N+](C)(C)C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 4-[(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]butyl-trimethylazanium?
The InChIKey is DVEHVECPLCUXPA-BMLXZGGASA-O. The full InChI is InChI=1S/C73H90F2N14O12S2/c1-43-65(93)83-58(31-47-37-78-55-20-16-49(74)33-53(47)55)67(95)84-59(32-48-38-79-56-21-17-50(75)34-54(48)56)68(96)86-61(36-64(91)92)70(98)85-60(35-51-39-76-42-80-51)69(97)87-62(30-44-14-18-52(101-6)19-15-44)71(99)88-25-10-23-73(88,2)72(100)77-24-28-103-41-46-12-9-11-45(29-46)40-102-27-22-63(90)82-57(66(94)81-43)13-7-8-26-89(3,4)5/h9,11-12,14-21,29,33-34,37-39,42-43,57-62,78-79H,7-8,10,13,22-28,30-32,35-36,40-41H2,1-6H3,(H9-,76,77,80,81,82,83,84,85,86,87,90,91,92,93,94,95,96,97,98,100)/p+1/t43-,57+,58+,59+,60+,61+,62+,73+/m1/s1.
What are the key properties of 4-[(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]butyl-trimethylazanium?
4-[(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]butyl-trimethylazanium has a molecular weight of 1458.75 g/mol, XLogP of 4.76, 16 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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]butyl-trimethylazanium is sourced from PubChem (CID 162659067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).