(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

C69H85F2N13O12S2 — CID 162657419

IUPAC(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
SMILESCO[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C69H85F2N13O12S2/c1-39(96-3)60-65(92)80-54(28-40-13-17-47(85)18-14-40)67(94)84-25-8-22-69(84,2)68(95)81-56(61(73)88)38-98-37-42-10-6-9-41(27-42)36-97-26-21-58(86)77-52(11-4-5-23-72)62(89)76-35-59(87)78-53(29-43-33-74-50-19-15-45(70)31-48(43)50)63(90)79-55(66(93)83-24-7-12-57(83)64(91)82-60)30-44-34-75-51-20-16-46(71)32-49(44)51/h6,9-10,13-20,27,31-34,39,52-57,60,74-75,85H,4-5,7-8,11-12,21-26,28-30,35-38,72H2,1-3H3,(H2,73,88)(H,76,89)(H,77,86)(H,78,87)(H,79,90)(H,80,92)(H,81,95)(H,82,91)/t39-,52+,53+,54+,55+,56+,57+,60+,69+/m1/s1
InChIKeyBLGGFJPNKASMHW-IYVDZCHSSA-N
MW1390.65 g/mol
LogP3.28
Rot. Bonds13

About (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (PubChem CID 162657419) has the molecular formula C69H85F2N13O12S2 and a molecular weight of 1390.65 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.

Molecular Properties

Compound Name(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
PubChem CID162657419
Molecular FormulaC69H85F2N13O12S2
Molecular Weight1390.65 g/mol
Exact Mass1389.59
IUPAC Name(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
SMILESCO[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C69H85F2N13O12S2/c1-39(96-3)60-65(92)80-54(28-40-13-17-47(85)18-14-40)67(94)84-25-8-22-69(84,2)68(95)81-56(61(73)88)38-98-37-42-10-6-9-41(27-42)36-97-26-21-58(86)77-52(11-4-5-23-72)62(89)76-35-59(87)78-53(29-43-33-74-50-19-15-45(70)31-48(43)50)63(90)79-55(66(93)83-24-7-12-57(83)64(91)82-60)30-44-34-75-51-20-16-46(71)32-49(44)51/h6,9-10,13-20,27,31-34,39,52-57,60,74-75,85H,4-5,7-8,11-12,21-26,28-30,35-38,72H2,1-3H3,(H2,73,88)(H,76,89)(H,77,86)(H,78,87)(H,79,90)(H,80,92)(H,81,95)(H,82,91)/t39-,52+,53+,54+,55+,56+,57+,60+,69+/m1/s1
InChIKeyBLGGFJPNKASMHW-IYVDZCHSSA-N
XLogP3.28
TPSA374.47 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.65
LogP ≤ 53.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?
The IUPAC name of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (CID 162657419) is (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.
What is the SMILES notation for (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?
The canonical SMILES for (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is CO[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?
The InChIKey is BLGGFJPNKASMHW-IYVDZCHSSA-N. The full InChI is InChI=1S/C69H85F2N13O12S2/c1-39(96-3)60-65(92)80-54(28-40-13-17-47(85)18-14-40)67(94)84-25-8-22-69(84,2)68(95)81-56(61(73)88)38-98-37-42-10-6-9-41(27-42)36-97-26-21-58(86)77-52(11-4-5-23-72)62(89)76-35-59(87)78-53(29-43-33-74-50-19-15-45(70)31-48(43)50)63(90)79-55(66(93)83-24-7-12-57(83)64(91)82-60)30-44-34-75-51-20-16-46(71)32-49(44)51/h6,9-10,13-20,27,31-34,39,52-57,60,74-75,85H,4-5,7-8,11-12,21-26,28-30,35-38,72H2,1-3H3,(H2,73,88)(H,76,89)(H,77,86)(H,78,87)(H,79,90)(H,80,92)(H,81,95)(H,82,91)/t39-,52+,53+,54+,55+,56+,57+,60+,69+/m1/s1.
What are the key properties of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?
(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide has a molecular weight of 1390.65 g/mol, XLogP of 3.28, 13 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is sourced from PubChem (CID 162657419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).