(4S,10S,13R,28S,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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

C67H76F2N12O10S2 — CID 166611967

IUPAC(4S,10S,13R,28S,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(c1)CNC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
InChIInChI=1S/C67H76F2N12O10S2/c1-67-21-6-23-81(67)65(90)56(27-39-12-16-48(82)17-13-39)79-61(86)43-10-5-7-40(26-43)32-74-63(88)54(28-44-33-72-51-18-14-46(68)30-49(44)51)78-64(89)55(29-45-34-73-52-19-15-47(69)31-50(45)52)77-59(84)35-75-62(87)53(11-2-3-22-70)76-58(83)20-24-92-36-41-8-4-9-42(25-41)37-93-38-57(60(71)85)80-66(67)91/h4-5,7-10,12-19,25-26,30-31,33-34,53-57,72-73,82H,2-3,6,11,20-24,27-29,32,35-38,70H2,1H3,(H2,71,85)(H,74,88)(H,75,87)(H,76,83)(H,77,84)(H,78,89)(H,79,86)(H,80,91)/t53-,54-,55-,56-,57-,67-/m0/s1
InChIKeyLTZLQMSMMBBVJA-YVNADEEVSA-N
MW1311.55 g/mol
LogP4.70
Rot. Bonds11

About (4S,10S,13R,28S,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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 166611967) has the molecular formula C67H76F2N12O10S2 and a molecular weight of 1311.55 g/mol. Its IUPAC name is (4S,10S,13R,28S,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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 CID166611967
Molecular FormulaC67H76F2N12O10S2
Molecular Weight1311.55 g/mol
Exact Mass1310.52
IUPAC Name(4S,10S,13R,28S,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(c1)CNC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
InChIInChI=1S/C67H76F2N12O10S2/c1-67-21-6-23-81(67)65(90)56(27-39-12-16-48(82)17-13-39)79-61(86)43-10-5-7-40(26-43)32-74-63(88)54(28-44-33-72-51-18-14-46(68)30-49(44)51)78-64(89)55(29-45-34-73-52-19-15-47(69)31-50(45)52)77-59(84)35-75-62(87)53(11-2-3-22-70)76-58(83)20-24-92-36-41-8-4-9-42(25-41)37-93-38-57(60(71)85)80-66(67)91/h4-5,7-10,12-19,25-26,30-31,33-34,53-57,72-73,82H,2-3,6,11,20-24,27-29,32,35-38,70H2,1H3,(H2,71,85)(H,74,88)(H,75,87)(H,76,83)(H,77,84)(H,78,89)(H,79,86)(H,80,91)/t53-,54-,55-,56-,57-,67-/m0/s1
InChIKeyLTZLQMSMMBBVJA-YVNADEEVSA-N
XLogP4.70
TPSA344.93 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.55
LogP ≤ 54.70
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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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 166611967) is (4S,10S,13R,28S,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(c1)CNC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O.
What is the InChIKey of (4S,10S,13R,28S,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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 LTZLQMSMMBBVJA-YVNADEEVSA-N. The full InChI is InChI=1S/C67H76F2N12O10S2/c1-67-21-6-23-81(67)65(90)56(27-39-12-16-48(82)17-13-39)79-61(86)43-10-5-7-40(26-43)32-74-63(88)54(28-44-33-72-51-18-14-46(68)30-49(44)51)78-64(89)55(29-45-34-73-52-19-15-47(69)31-50(45)52)77-59(84)35-75-62(87)53(11-2-3-22-70)76-58(83)20-24-92-36-41-8-4-9-42(25-41)37-93-38-57(60(71)85)80-66(67)91/h4-5,7-10,12-19,25-26,30-31,33-34,53-57,72-73,82H,2-3,6,11,20-24,27-29,32,35-38,70H2,1H3,(H2,71,85)(H,74,88)(H,75,87)(H,76,83)(H,77,84)(H,78,89)(H,79,86)(H,80,91)/t53-,54-,55-,56-,57-,67-/m0/s1.
What are the key properties of (4S,10S,13R,28S,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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 1311.55 g/mol, XLogP of 4.70, 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,34S,37S)-28-(4-aminobutyl)-34,37-bis[(5-fluoro-1H-indol-3-yl)methyl]-4-[(4-hydroxyphenyl)methyl]-10-methyl-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 166611967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).