(4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide

C68H78F2N12O10S2 — CID 166611968

IUPAC(4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide
SMILESC[C@H]1NC(=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)NC(=O)c2cccc(c2)CNC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
InChIInChI=1S/C68H78F2N12O10S2/c1-39-61(86)78-56(30-46-35-74-53-20-16-48(70)32-51(46)53)65(90)79-55(29-45-34-73-52-19-15-47(69)31-50(45)52)63(88)75-33-41-8-6-11-44(27-41)62(87)80-57(28-40-13-17-49(83)18-14-40)66(91)82-24-7-22-68(82,2)67(92)81-58(60(72)85)38-94-37-43-10-5-9-42(26-43)36-93-25-21-59(84)77-54(64(89)76-39)12-3-4-23-71/h5-6,8-11,13-20,26-27,31-32,34-35,39,54-58,73-74,83H,3-4,7,12,21-25,28-30,33,36-38,71H2,1-2H3,(H2,72,85)(H,75,88)(H,76,89)(H,77,84)(H,78,86)(H,79,90)(H,80,87)(H,81,92)/t39-,54+,55+,56+,57+,58+,68+/m1/s1
InChIKeyPSNROLOZFCGPOO-FOWLZBPGSA-N
MW1325.58 g/mol
LogP5.09
Rot. Bonds11

About (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide

(4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide (PubChem CID 166611968) has the molecular formula C68H78F2N12O10S2 and a molecular weight of 1325.58 g/mol. Its IUPAC name is (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide.

Molecular Properties

Compound Name(4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide
PubChem CID166611968
Molecular FormulaC68H78F2N12O10S2
Molecular Weight1325.58 g/mol
Exact Mass1324.54
IUPAC Name(4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide
SMILESC[C@H]1NC(=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)NC(=O)c2cccc(c2)CNC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
InChIInChI=1S/C68H78F2N12O10S2/c1-39-61(86)78-56(30-46-35-74-53-20-16-48(70)32-51(46)53)65(90)79-55(29-45-34-73-52-19-15-47(69)31-50(45)52)63(88)75-33-41-8-6-11-44(27-41)62(87)80-57(28-40-13-17-49(83)18-14-40)66(91)82-24-7-22-68(82,2)67(92)81-58(60(72)85)38-94-37-43-10-5-9-42(26-43)36-93-25-21-59(84)77-54(64(89)76-39)12-3-4-23-71/h5-6,8-11,13-20,26-27,31-32,34-35,39,54-58,73-74,83H,3-4,7,12,21-25,28-30,33,36-38,71H2,1-2H3,(H2,72,85)(H,75,88)(H,76,89)(H,77,84)(H,78,86)(H,79,90)(H,80,87)(H,81,92)/t39-,54+,55+,56+,57+,58+,68+/m1/s1
InChIKeyPSNROLOZFCGPOO-FOWLZBPGSA-N
XLogP5.09
TPSA344.93 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001325.58
LogP ≤ 55.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide?
The IUPAC name of (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide (CID 166611968) is (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide.
What is the SMILES notation for (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide?
The canonical SMILES for (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide is C[C@H]1NC(=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)NC(=O)c2cccc(c2)CNC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O.
What is the InChIKey of (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide?
The InChIKey is PSNROLOZFCGPOO-FOWLZBPGSA-N. The full InChI is InChI=1S/C68H78F2N12O10S2/c1-39-61(86)78-56(30-46-35-74-53-20-16-48(70)32-51(46)53)65(90)79-55(29-45-34-73-52-19-15-47(69)31-50(45)52)63(88)75-33-41-8-6-11-44(27-41)62(87)80-57(28-40-13-17-49(83)18-14-40)66(91)82-24-7-22-68(82,2)67(92)81-58(60(72)85)38-94-37-43-10-5-9-42(26-43)36-93-25-21-59(84)77-54(64(89)76-39)12-3-4-23-71/h5-6,8-11,13-20,26-27,31-32,34-35,39,54-58,73-74,83H,3-4,7,12,21-25,28-30,33,36-38,71H2,1-2H3,(H2,72,85)(H,75,88)(H,76,89)(H,77,84)(H,78,86)(H,79,90)(H,80,87)(H,81,92)/t39-,54+,55+,56+,57+,58+,68+/m1/s1.
What are the key properties of (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide?
(4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide has a molecular weight of 1325.58 g/mol, XLogP of 5.09, 11 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10S,13R,28S,31R,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10,31-dimethyl-2,5,11,26,29,32,35,38-octaoxo-15,23-dithia-3,6,12,27,30,33,36,39-octazatetracyclo[39.3.1.117,21.06,10]hexatetraconta-1(44),17,19,21(46),41(45),42-hexaene-13-carboxamide is sourced from PubChem (CID 166611968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).