(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide

C74H92F3N15O15 — CID 166611970

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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(C)=O)CCCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C74H92F3N15O15/c1-39-65(97)86-58(30-44-35-81-53-22-16-46(75)32-51(44)53)68(100)87-60(31-45-36-82-54-23-17-47(76)33-52(45)54)71(103)91-37-48(77)34-61(91)69(101)90-63(40(2)93)70(102)88-59(29-43-12-18-49(106-5)19-13-43)72(104)92-27-9-24-74(92,4)73(105)89-57(64(79)96)28-42-14-20-50(21-15-42)107-38-62(95)80-26-8-11-55(84-41(3)94)67(99)85-56(66(98)83-39)10-6-7-25-78/h12-23,32-33,35-36,39-40,48,55-61,63,81-82,93H,6-11,24-31,34,37-38,78H2,1-5H3,(H2,79,96)(H,80,95)(H,83,98)(H,84,94)(H,85,99)(H,86,97)(H,87,100)(H,88,102)(H,89,105)(H,90,101)/t39-,40-,48+,55+,56+,57+,58+,59+,60+,61+,63+,74+/m1/s1
InChIKeyCTWNVUQVDCMLSE-MCLPIRDTSA-N
MW1488.63 g/mol
LogP0.73
Rot. Bonds14

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide (PubChem CID 166611970) has the molecular formula C74H92F3N15O15 and a molecular weight of 1488.63 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide
PubChem CID166611970
Molecular FormulaC74H92F3N15O15
Molecular Weight1488.63 g/mol
Exact Mass1487.68
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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(C)=O)CCCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C74H92F3N15O15/c1-39-65(97)86-58(30-44-35-81-53-22-16-46(75)32-51(44)53)68(100)87-60(31-45-36-82-54-23-17-47(76)33-52(45)54)71(103)91-37-48(77)34-61(91)69(101)90-63(40(2)93)70(102)88-59(29-43-12-18-49(106-5)19-13-43)72(104)92-27-9-24-74(92,4)73(105)89-57(64(79)96)28-42-14-20-50(21-15-42)107-38-62(95)80-26-8-11-55(84-41(3)94)67(99)85-56(66(98)83-39)10-6-7-25-78/h12-23,32-33,35-36,39-40,48,55-61,63,81-82,93H,6-11,24-31,34,37-38,78H2,1-5H3,(H2,79,96)(H,80,95)(H,83,98)(H,84,94)(H,85,99)(H,86,97)(H,87,100)(H,88,102)(H,89,105)(H,90,101)/t39-,40-,48+,55+,56+,57+,58+,59+,60+,61+,63+,74+/m1/s1
InChIKeyCTWNVUQVDCMLSE-MCLPIRDTSA-N
XLogP0.73
TPSA441.90 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.63
LogP ≤ 50.73
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

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)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide?
The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide (CID 166611970) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide?
The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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(C)=O)CCCNC(=O)COc3ccc(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)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide?
The InChIKey is CTWNVUQVDCMLSE-MCLPIRDTSA-N. The full InChI is InChI=1S/C74H92F3N15O15/c1-39-65(97)86-58(30-44-35-81-53-22-16-46(75)32-51(44)53)68(100)87-60(31-45-36-82-54-23-17-47(76)33-52(45)54)71(103)91-37-48(77)34-61(91)69(101)90-63(40(2)93)70(102)88-59(29-43-12-18-49(106-5)19-13-43)72(104)92-27-9-24-74(92,4)73(105)89-57(64(79)96)28-42-14-20-50(21-15-42)107-38-62(95)80-26-8-11-55(84-41(3)94)67(99)85-56(66(98)83-39)10-6-7-25-78/h12-23,32-33,35-36,39-40,48,55-61,63,81-82,93H,6-11,24-31,34,37-38,78H2,1-5H3,(H2,79,96)(H,80,95)(H,83,98)(H,84,94)(H,85,99)(H,86,97)(H,87,100)(H,88,102)(H,89,105)(H,90,101)/t39-,40-,48+,55+,56+,57+,58+,59+,60+,61+,63+,74+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide?
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide has a molecular weight of 1488.63 g/mol, XLogP of 0.73, 14 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide is sourced from PubChem (CID 166611970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).