(12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane

C88H109FN22O28 — CID 160765642

IUPAC(12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane
SMILESCCCNC(=O)c1ccc(C(=O)NC[C@H](CCCCN)NC(=O)c2ccc(C(=O)NCCCN(CCCCN(C)C(=O)c3cccc(=O)n3O)C(=O)c3cccc(=O)n3O)c(=O)n2O)n(O)c1=O.CCCNC(=O)c1ccc2n(c1=O)OC13On4c(cccc4=O)C(=O)N(C)CCCCN(CCCNC(=O)c4ccc(n(c4=O)O1)C(=O)N[C@@H](CCCCN)CNC2=O)C(=O)c1cccc(=O)n1O3.[2H]CF
InChIInChI=1S/C44H51N11O14.C43H55N11O14.CH3F/c1-3-21-46-36(58)28-16-18-30-38(60)48-26-27(11-4-5-20-45)49-39(61)31-19-17-29-37(59)47-22-10-25-51-24-7-6-23-50(2)42(64)32-12-8-14-34(56)52(32)66-44(68-54(30)40(28)62,69-55(31)41(29)63)67-53-33(43(51)65)13-9-15-35(53)57;1-3-21-45-36(57)28-16-18-30(53(67)40(28)61)38(59)47-26-27(11-4-5-20-44)48-39(60)31-19-17-29(41(62)54(31)68)37(58)46-22-10-25-50(43(64)33-13-9-15-35(56)52(33)66)24-7-6-23-49(2)42(63)32-12-8-14-34(55)51(32)65;1-2/h8-9,12-19,27H,3-7,10-11,20-26,45H2,1-2H3,(H,46,58)(H,47,59)(H,48,60)(H,49,61);8-9,12-19,27,65-68H,3-7,10-11,20-26,44H2,1-2H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60);1H3/t27-,44?;27-;/m00./s1/i;;1D
InChIKeyRYQNYXBYPKQYGU-WQSKQIJWSA-N
MW1942.97 g/mol
LogP-3.21
Rot. Bonds31

About (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane

(12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane (PubChem CID 160765642) has the molecular formula C88H109FN22O28 and a molecular weight of 1942.97 g/mol. Its IUPAC name is (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane.

Molecular Properties

Compound Name(12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane
PubChem CID160765642
Molecular FormulaC88H109FN22O28
Molecular Weight1942.97 g/mol
Exact Mass1941.78
IUPAC Name(12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane
SMILESCCCNC(=O)c1ccc(C(=O)NC[C@H](CCCCN)NC(=O)c2ccc(C(=O)NCCCN(CCCCN(C)C(=O)c3cccc(=O)n3O)C(=O)c3cccc(=O)n3O)c(=O)n2O)n(O)c1=O.CCCNC(=O)c1ccc2n(c1=O)OC13On4c(cccc4=O)C(=O)N(C)CCCCN(CCCNC(=O)c4ccc(n(c4=O)O1)C(=O)N[C@@H](CCCCN)CNC2=O)C(=O)c1cccc(=O)n1O3.[2H]CF
InChIInChI=1S/C44H51N11O14.C43H55N11O14.CH3F/c1-3-21-46-36(58)28-16-18-30-38(60)48-26-27(11-4-5-20-45)49-39(61)31-19-17-29-37(59)47-22-10-25-51-24-7-6-23-50(2)42(64)32-12-8-14-34(56)52(32)66-44(68-54(30)40(28)62,69-55(31)41(29)63)67-53-33(43(51)65)13-9-15-35(53)57;1-3-21-45-36(57)28-16-18-30(53(67)40(28)61)38(59)47-26-27(11-4-5-20-44)48-39(60)31-19-17-29(41(62)54(31)68)37(58)46-22-10-25-50(43(64)33-13-9-15-35(56)52(33)66)24-7-6-23-49(2)42(63)32-12-8-14-34(55)51(32)65;1-2/h8-9,12-19,27H,3-7,10-11,20-26,45H2,1-2H3,(H,46,58)(H,47,59)(H,48,60)(H,49,61);8-9,12-19,27,65-68H,3-7,10-11,20-26,44H2,1-2H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60);1H3/t27-,44?;27-;/m00./s1/i;;1D
InChIKeyRYQNYXBYPKQYGU-WQSKQIJWSA-N
XLogP-3.21
TPSA659.92 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds31
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001942.97
LogP ≤ 5-3.21
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane?
The IUPAC name of (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane (CID 160765642) is (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane.
What is the SMILES notation for (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane?
The canonical SMILES for (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane is CCCNC(=O)c1ccc(C(=O)NC[C@H](CCCCN)NC(=O)c2ccc(C(=O)NCCCN(CCCCN(C)C(=O)c3cccc(=O)n3O)C(=O)c3cccc(=O)n3O)c(=O)n2O)n(O)c1=O.CCCNC(=O)c1ccc2n(c1=O)OC13On4c(cccc4=O)C(=O)N(C)CCCCN(CCCNC(=O)c4ccc(n(c4=O)O1)C(=O)N[C@@H](CCCCN)CNC2=O)C(=O)c1cccc(=O)n1O3.[2H]CF.
What is the InChIKey of (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane?
The InChIKey is RYQNYXBYPKQYGU-WQSKQIJWSA-N. The full InChI is InChI=1S/C44H51N11O14.C43H55N11O14.CH3F/c1-3-21-46-36(58)28-16-18-30-38(60)48-26-27(11-4-5-20-45)49-39(61)31-19-17-29-37(59)47-22-10-25-51-24-7-6-23-50(2)42(64)32-12-8-14-34(56)52(32)66-44(68-54(30)40(28)62,69-55(31)41(29)63)67-53-33(43(51)65)13-9-15-35(53)57;1-3-21-45-36(57)28-16-18-30(53(67)40(28)61)38(59)47-26-27(11-4-5-20-44)48-39(60)31-19-17-29(41(62)54(31)68)37(58)46-22-10-25-50(43(64)33-13-9-15-35(56)52(33)66)24-7-6-23-49(2)42(63)32-12-8-14-34(55)51(32)65;1-2/h8-9,12-19,27H,3-7,10-11,20-26,45H2,1-2H3,(H,46,58)(H,47,59)(H,48,60)(H,49,61);8-9,12-19,27,65-68H,3-7,10-11,20-26,44H2,1-2H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60);1H3/t27-,44?;27-;/m00./s1/i;;1D.
What are the key properties of (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane?
(12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane has a molecular weight of 1942.97 g/mol, XLogP of -3.21, 31 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane is sourced from PubChem (CID 160765642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).