(8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide

C73H88F3N17O13 — CID 159868238

IUPAC(8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-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)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C73H88F3N17O13/c1-38-64(97)84-58(29-43-34-79-53-21-14-45(74)31-51(43)53)67(100)85-60(30-44-35-80-54-22-15-46(75)32-52(44)54)70(103)91-36-47(76)33-61(91)68(101)88-62(39(2)94)69(102)86-59(28-42-12-19-50(106-5)20-13-42)71(104)92-26-8-24-73(92,4)72(105)87-57(63(78)96)27-41-10-17-49(18-11-41)93-37-48(89-90-93)16-23-56(82-40(3)95)66(99)83-55(65(98)81-38)9-6-7-25-77/h10-15,17-22,31-32,34-35,37-39,47,55-62,79-80,94H,6-9,16,23-30,33,36,77H2,1-5H3,(H2,78,96)(H,81,98)(H,82,95)(H,83,99)(H,84,97)(H,85,100)(H,86,102)(H,87,105)(H,88,101)/t38-,39+,47+,55+,56-,57+,58+,59+,60+,61+,62+,73+/m1/s1
InChIKeyNRZSNKPBLRFRCO-WCGSOJMFSA-N
MW1468.61 g/mol
LogP0.97
Rot. Bonds14

About (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide

(8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide (PubChem CID 159868238) has the molecular formula C73H88F3N17O13 and a molecular weight of 1468.61 g/mol. Its IUPAC name is (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide.

Molecular Properties

Compound Name(8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide
PubChem CID159868238
Molecular FormulaC73H88F3N17O13
Molecular Weight1468.61 g/mol
Exact Mass1467.67
IUPAC Name(8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-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)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C73H88F3N17O13/c1-38-64(97)84-58(29-43-34-79-53-21-14-45(74)31-51(43)53)67(100)85-60(30-44-35-80-54-22-15-46(75)32-52(44)54)70(103)91-36-47(76)33-61(91)68(101)88-62(39(2)94)69(102)86-59(28-42-12-19-50(106-5)20-13-42)71(104)92-26-8-24-73(92,4)72(105)87-57(63(78)96)27-41-10-17-49(18-11-41)93-37-48(89-90-93)16-23-56(82-40(3)95)66(99)83-55(65(98)81-38)9-6-7-25-77/h10-15,17-22,31-32,34-35,37-39,47,55-62,79-80,94H,6-9,16,23-30,33,36,77H2,1-5H3,(H2,78,96)(H,81,98)(H,82,95)(H,83,99)(H,84,97)(H,85,100)(H,86,102)(H,87,105)(H,88,101)/t38-,39+,47+,55+,56-,57+,58+,59+,60+,61+,62+,73+/m1/s1
InChIKeyNRZSNKPBLRFRCO-WCGSOJMFSA-N
XLogP0.97
TPSA434.28 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.61
LogP ≤ 50.97
H-Bond Donors ≤ 513
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 (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide?
The IUPAC name of (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide (CID 159868238) is (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide.
What is the SMILES notation for (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide?
The canonical SMILES for (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-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)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide?
The InChIKey is NRZSNKPBLRFRCO-WCGSOJMFSA-N. The full InChI is InChI=1S/C73H88F3N17O13/c1-38-64(97)84-58(29-43-34-79-53-21-14-45(74)31-51(43)53)67(100)85-60(30-44-35-80-54-22-15-46(75)32-52(44)54)70(103)91-36-47(76)33-61(91)68(101)88-62(39(2)94)69(102)86-59(28-42-12-19-50(106-5)20-13-42)71(104)92-26-8-24-73(92,4)72(105)87-57(63(78)96)27-41-10-17-49(18-11-41)93-37-48(89-90-93)16-23-56(82-40(3)95)66(99)83-55(65(98)81-38)9-6-7-25-77/h10-15,17-22,31-32,34-35,37-39,47,55-62,79-80,94H,6-9,16,23-30,33,36,77H2,1-5H3,(H2,78,96)(H,81,98)(H,82,95)(H,83,99)(H,84,97)(H,85,100)(H,86,102)(H,87,105)(H,88,101)/t38-,39+,47+,55+,56-,57+,58+,59+,60+,61+,62+,73+/m1/s1.
What are the key properties of (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide?
(8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide has a molecular weight of 1468.61 g/mol, XLogP of 0.97, 14 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R,17S,20S,24S,26S,29S,32S,38S,41S)-8-acetamido-11-(4-aminobutyl)-24-fluoro-17,20-bis[(5-fluoro-1H-indol-3-yl)methyl]-29-[(1S)-1-hydroxyethyl]-32-[(4-methoxyphenyl)methyl]-14,38-dimethyl-9,12,15,18,21,27,30,33,39-nonaoxo-2,3,4,10,13,16,19,22,28,31,34,40-dodecazapentacyclo[41.2.2.12,5.022,26.034,38]octatetraconta-1(46),3,5(48),43(47),44-pentaene-41-carboxamide is sourced from PubChem (CID 159868238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).