6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide

C74H94N8O10S2 — CID 146369913

IUPAC6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide
SMILESC/C1=C\CC[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCSCCS2(C)c3cc(N(C)C)ccc3C3(OC(=O)c4ccccc43)c3ccc(N(C)C)cc32)NC(=O)[C@@H](C)C1
InChIInChI=1S/C74H94N8O10S2/c1-48-20-19-21-50(3)91-69(86)46-63(51-28-32-55(83)33-29-51)79-71(88)64(43-52-47-77-61-25-15-13-22-56(52)61)82(8)72(89)62(78-70(87)49(2)42-48)26-16-18-38-75-67(84)27-11-10-17-37-76-68(85)36-39-93-40-41-94(9)65-44-53(80(4)5)30-34-59(65)74(58-24-14-12-23-57(58)73(90)92-74)60-35-31-54(81(6)7)45-66(60)94/h12-15,20,22-25,28-35,44-45,47,49-50,62-64,77,83H,10-11,16-19,21,26-27,36-43,46H2,1-9H3,(H,75,84)(H,76,85)(H,78,87)(H,79,88)/b48-20+/t49-,50-,62-,63+,64+/m0/s1
InChIKeyDKFXMUIFKMHCKF-ZTXJPBQPSA-N
MW1319.75 g/mol
LogP11.22
Rot. Bonds22

About 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide

6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide (PubChem CID 146369913) has the molecular formula C74H94N8O10S2 and a molecular weight of 1319.75 g/mol. Its IUPAC name is 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide.

Molecular Properties

Compound Name6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide
PubChem CID146369913
Molecular FormulaC74H94N8O10S2
Molecular Weight1319.75 g/mol
Exact Mass1318.65
IUPAC Name6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide
SMILESC/C1=C\CC[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCSCCS2(C)c3cc(N(C)C)ccc3C3(OC(=O)c4ccccc43)c3ccc(N(C)C)cc32)NC(=O)[C@@H](C)C1
InChIInChI=1S/C74H94N8O10S2/c1-48-20-19-21-50(3)91-69(86)46-63(51-28-32-55(83)33-29-51)79-71(88)64(43-52-47-77-61-25-15-13-22-56(52)61)82(8)72(89)62(78-70(87)49(2)42-48)26-16-18-38-75-67(84)27-11-10-17-37-76-68(85)36-39-93-40-41-94(9)65-44-53(80(4)5)30-34-59(65)74(58-24-14-12-23-57(58)73(90)92-74)60-35-31-54(81(6)7)45-66(60)94/h12-15,20,22-25,28-35,44-45,47,49-50,62-64,77,83H,10-11,16-19,21,26-27,36-43,46H2,1-9H3,(H,75,84)(H,76,85)(H,78,87)(H,79,88)/b48-20+/t49-,50-,62-,63+,64+/m0/s1
InChIKeyDKFXMUIFKMHCKF-ZTXJPBQPSA-N
XLogP11.22
TPSA231.81 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001319.75
LogP ≤ 511.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide with MolForge

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Related Compounds

(4R,7R,10S,13S,15E,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CID 25017464
(10S,13S,15E,17R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CID 143053504
9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone
CID 3701565
(3S,6S,9R,12R,16R,18R)-9-[(2-bromo-1H-indol-3-yl)methyl]-12-(4-hydroxyphenyl)-1,3,6,8,16,18-hexamethyl-15,20-dioxa-5,8,11-triazabicyclo[17.1.0]icosane-4,7,10,14-tetrone
CID 90662558
7-[(3-bromo-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CID 3811434
(4R,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
CID 86583366
7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
CID 85076507
7-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CID 75091270
(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-14-hydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
CID 25017717
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium
CID 176823881
tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate
CID 126759230

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide?
The IUPAC name of 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide (CID 146369913) is 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide.
What is the SMILES notation for 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide?
The canonical SMILES for 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide is C/C1=C\CC[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCSCCS2(C)c3cc(N(C)C)ccc3C3(OC(=O)c4ccccc43)c3ccc(N(C)C)cc32)NC(=O)[C@@H](C)C1.
What is the InChIKey of 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide?
The InChIKey is DKFXMUIFKMHCKF-ZTXJPBQPSA-N. The full InChI is InChI=1S/C74H94N8O10S2/c1-48-20-19-21-50(3)91-69(86)46-63(51-28-32-55(83)33-29-51)79-71(88)64(43-52-47-77-61-25-15-13-22-56(52)61)82(8)72(89)62(78-70(87)49(2)42-48)26-16-18-38-75-67(84)27-11-10-17-37-76-68(85)36-39-93-40-41-94(9)65-44-53(80(4)5)30-34-59(65)74(58-24-14-12-23-57(58)73(90)92-74)60-35-31-54(81(6)7)45-66(60)94/h12-15,20,22-25,28-35,44-45,47,49-50,62-64,77,83H,10-11,16-19,21,26-27,36-43,46H2,1-9H3,(H,75,84)(H,76,85)(H,78,87)(H,79,88)/b48-20+/t49-,50-,62-,63+,64+/m0/s1.
What are the key properties of 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide?
6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide has a molecular weight of 1319.75 g/mol, XLogP of 11.22, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[3',6'-bis(dimethylamino)-10'-methyl-3-oxospiro[2-benzofuran-1,9'-thioxanthene]-10'-yl]ethylsulfanyl]propanoylamino]-N-[4-[(4R,7R,10S,13S,15E,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]hexanamide is sourced from PubChem (CID 146369913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).