(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide

C76H92F3N17O15 — CID 166611981

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=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](CCCCN)NC(=O)[C@@H](NC(=O)Cc3cnc[nH]3)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C76H92F3N17O15/c1-40-67(101)90-58(28-44-35-84-54-19-13-46(77)30-52(44)54)69(103)91-61(29-45-36-85-55-20-14-47(78)31-53(45)55)73(107)95-38-48(79)32-62(95)71(105)94-65(41(2)97)72(106)92-60(27-43-9-15-50(110-4)16-10-43)74(108)96-24-7-21-76(96,3)75(109)93-57(66(81)100)26-42-11-17-51(18-12-42)111-25-23-83-63(98)34-59(88-64(99)33-49-37-82-39-86-49)70(104)89-56(68(102)87-40)8-5-6-22-80/h9-20,30-31,35-37,39-41,48,56-62,65,84-85,97H,5-8,21-29,32-34,38,80H2,1-4H3,(H2,81,100)(H,82,86)(H,83,98)(H,87,102)(H,88,99)(H,89,104)(H,90,101)(H,91,103)(H,92,106)(H,93,109)(H,94,105)/t40-,41-,48+,56+,57+,58+,59+,60+,61+,62+,65+,76+/m1/s1
InChIKeyGQBPCIWGRNFQTM-WDUCIJPUSA-N
MW1540.67 g/mol
LogP0.28
Rot. Bonds16

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide (PubChem CID 166611981) has the molecular formula C76H92F3N17O15 and a molecular weight of 1540.67 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide
PubChem CID166611981
Molecular FormulaC76H92F3N17O15
Molecular Weight1540.67 g/mol
Exact Mass1539.69
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=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](CCCCN)NC(=O)[C@@H](NC(=O)Cc3cnc[nH]3)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C76H92F3N17O15/c1-40-67(101)90-58(28-44-35-84-54-19-13-46(77)30-52(44)54)69(103)91-61(29-45-36-85-55-20-14-47(78)31-53(45)55)73(107)95-38-48(79)32-62(95)71(105)94-65(41(2)97)72(106)92-60(27-43-9-15-50(110-4)16-10-43)74(108)96-24-7-21-76(96,3)75(109)93-57(66(81)100)26-42-11-17-51(18-12-42)111-25-23-83-63(98)34-59(88-64(99)33-49-37-82-39-86-49)70(104)89-56(68(102)87-40)8-5-6-22-80/h9-20,30-31,35-37,39-41,48,56-62,65,84-85,97H,5-8,21-29,32-34,38,80H2,1-4H3,(H2,81,100)(H,82,86)(H,83,98)(H,87,102)(H,88,99)(H,89,104)(H,90,101)(H,91,103)(H,92,106)(H,93,109)(H,94,105)/t40-,41-,48+,56+,57+,58+,59+,60+,61+,62+,65+,76+/m1/s1
InChIKeyGQBPCIWGRNFQTM-WDUCIJPUSA-N
XLogP0.28
TPSA470.58 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.67
LogP ≤ 50.28
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide?
The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide (CID 166611981) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide?
The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=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](CCCCN)NC(=O)[C@@H](NC(=O)Cc3cnc[nH]3)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide?
The InChIKey is GQBPCIWGRNFQTM-WDUCIJPUSA-N. The full InChI is InChI=1S/C76H92F3N17O15/c1-40-67(101)90-58(28-44-35-84-54-19-13-46(77)30-52(44)54)69(103)91-61(29-45-36-85-55-20-14-47(78)31-53(45)55)73(107)95-38-48(79)32-62(95)71(105)94-65(41(2)97)72(106)92-60(27-43-9-15-50(110-4)16-10-43)74(108)96-24-7-21-76(96,3)75(109)93-57(66(81)100)26-42-11-17-51(18-12-42)111-25-23-83-63(98)34-59(88-64(99)33-49-37-82-39-86-49)70(104)89-56(68(102)87-40)8-5-6-22-80/h9-20,30-31,35-37,39-41,48,56-62,65,84-85,97H,5-8,21-29,32-34,38,80H2,1-4H3,(H2,81,100)(H,82,86)(H,83,98)(H,87,102)(H,88,99)(H,89,104)(H,90,101)(H,91,103)(H,92,106)(H,93,109)(H,94,105)/t40-,41-,48+,56+,57+,58+,59+,60+,61+,62+,65+,76+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide?
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide has a molecular weight of 1540.67 g/mol, XLogP of 0.28, 16 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-36-[[2-(1H-imidazol-5-yl)acetyl]amino]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide is sourced from PubChem (CID 166611981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).