(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide

C74H91F3N14O13 — CID 166612002

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-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(C)=O)CC/C=C\Cc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C74H91F3N14O13/c1-40-65(95)85-59(32-46-37-80-54-25-21-48(75)34-52(46)54)68(98)86-61(33-47-38-81-55-26-22-49(76)35-53(47)55)71(101)90-39-50(77)36-62(90)69(99)89-63(41(2)92)70(100)87-60(31-45-19-23-51(104-5)24-20-45)72(102)91-29-11-27-74(91,4)73(103)88-58(64(79)94)30-44-17-15-43(16-18-44)12-7-6-8-13-56(83-42(3)93)67(97)84-57(66(96)82-40)14-9-10-28-78/h6-7,15-26,34-35,37-38,40-41,50,56-63,80-81,92H,8-14,27-33,36,39,78H2,1-5H3,(H2,79,94)(H,82,96)(H,83,93)(H,84,97)(H,85,95)(H,86,98)(H,87,100)(H,88,103)(H,89,99)/b7-6-/t40-,41-,50+,56+,57+,58+,59+,60+,61+,62+,63+,74+/m1/s1
InChIKeyXSICDJDMSHRDIV-ZUVDKDHISA-N
MW1441.62 g/mol
LogP2.33
Rot. Bonds14

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide (PubChem CID 166612002) has the molecular formula C74H91F3N14O13 and a molecular weight of 1441.62 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide
PubChem CID166612002
Molecular FormulaC74H91F3N14O13
Molecular Weight1441.62 g/mol
Exact Mass1440.68
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-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(C)=O)CC/C=C\Cc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C74H91F3N14O13/c1-40-65(95)85-59(32-46-37-80-54-25-21-48(75)34-52(46)54)68(98)86-61(33-47-38-81-55-26-22-49(76)35-53(47)55)71(101)90-39-50(77)36-62(90)69(99)89-63(41(2)92)70(100)87-60(31-45-19-23-51(104-5)24-20-45)72(102)91-29-11-27-74(91,4)73(103)88-58(64(79)94)30-44-17-15-43(16-18-44)12-7-6-8-13-56(83-42(3)93)67(97)84-57(66(96)82-40)14-9-10-28-78/h6-7,15-26,34-35,37-38,40-41,50,56-63,80-81,92H,8-14,27-33,36,39,78H2,1-5H3,(H2,79,94)(H,82,96)(H,83,93)(H,84,97)(H,85,95)(H,86,98)(H,87,100)(H,88,103)(H,89,99)/b7-6-/t40-,41-,50+,56+,57+,58+,59+,60+,61+,62+,63+,74+/m1/s1
InChIKeyXSICDJDMSHRDIV-ZUVDKDHISA-N
XLogP2.33
TPSA403.57 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.62
LogP ≤ 52.33
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-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,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide?
The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide (CID 166612002) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide?
The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-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(C)=O)CC/C=C\Cc3ccc(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,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide?
The InChIKey is XSICDJDMSHRDIV-ZUVDKDHISA-N. The full InChI is InChI=1S/C74H91F3N14O13/c1-40-65(95)85-59(32-46-37-80-54-25-21-48(75)34-52(46)54)68(98)86-61(33-47-38-81-55-26-22-49(76)35-53(47)55)71(101)90-39-50(77)36-62(90)69(99)89-63(41(2)92)70(100)87-60(31-45-19-23-51(104-5)24-20-45)72(102)91-29-11-27-74(91,4)73(103)88-58(64(79)94)30-44-17-15-43(16-18-44)12-7-6-8-13-56(83-42(3)93)67(97)84-57(66(96)82-40)14-9-10-28-78/h6-7,15-26,34-35,37-38,40-41,50,56-63,80-81,92H,8-14,27-33,36,39,78H2,1-5H3,(H2,79,94)(H,82,96)(H,83,93)(H,84,97)(H,85,95)(H,86,98)(H,87,100)(H,88,103)(H,89,99)/b7-6-/t40-,41-,50+,56+,57+,58+,59+,60+,61+,62+,63+,74+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide?
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide has a molecular weight of 1441.62 g/mol, XLogP of 2.33, 14 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S,39E)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide is sourced from PubChem (CID 166612002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).