N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide

C66H96N12O10 — CID 24878941

IUPACN-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H]1C(=O)NCCCC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NCCCC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C66H96N12O10/c1-41(2)35-53-61(83)67-33-21-19-27-51(71-59(81)49-31-29-45-23-15-17-25-47(45)69-49)63(85)78(14)56(38-44(7)8)66(88)74(10)40-58(80)76(12)54(36-42(3)4)62(84)68-34-22-20-28-52(72-60(82)50-32-30-46-24-16-18-26-48(46)70-50)64(86)77(13)55(37-43(5)6)65(87)73(9)39-57(79)75(53)11/h15-18,23-26,29-32,41-44,51-56H,19-22,27-28,33-40H2,1-14H3,(H,67,83)(H,68,84)(H,71,81)(H,72,82)/t51-,52-,53-,54-,55-,56-/m0/s1
InChIKeySSLXRBTYONEGHN-FMBXVYBVSA-N
MW1217.57 g/mol
LogP5.68
Rot. Bonds12

About N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide

N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide (PubChem CID 24878941) has the molecular formula C66H96N12O10 and a molecular weight of 1217.57 g/mol. Its IUPAC name is N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide
PubChem CID24878941
Molecular FormulaC66H96N12O10
Molecular Weight1217.57 g/mol
Exact Mass1216.74
IUPAC NameN-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H]1C(=O)NCCCC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NCCCC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C66H96N12O10/c1-41(2)35-53-61(83)67-33-21-19-27-51(71-59(81)49-31-29-45-23-15-17-25-47(45)69-49)63(85)78(14)56(38-44(7)8)66(88)74(10)40-58(80)76(12)54(36-42(3)4)62(84)68-34-22-20-28-52(72-60(82)50-32-30-46-24-16-18-26-48(46)70-50)64(86)77(13)55(37-43(5)6)65(87)73(9)39-57(79)75(53)11/h15-18,23-26,29-32,41-44,51-56H,19-22,27-28,33-40H2,1-14H3,(H,67,83)(H,68,84)(H,71,81)(H,72,82)/t51-,52-,53-,54-,55-,56-/m0/s1
InChIKeySSLXRBTYONEGHN-FMBXVYBVSA-N
XLogP5.68
TPSA264.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.57
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide (CID 24878941) is N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide is CC(C)C[C@H]1C(=O)NCCCC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NCCCC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N1C.
What is the InChIKey of N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide?
The InChIKey is SSLXRBTYONEGHN-FMBXVYBVSA-N. The full InChI is InChI=1S/C66H96N12O10/c1-41(2)35-53-61(83)67-33-21-19-27-51(71-59(81)49-31-29-45-23-15-17-25-47(45)69-49)63(85)78(14)56(38-44(7)8)66(88)74(10)40-58(80)76(12)54(36-42(3)4)62(84)68-34-22-20-28-52(72-60(82)50-32-30-46-24-16-18-26-48(46)70-50)64(86)77(13)55(37-43(5)6)65(87)73(9)39-57(79)75(53)11/h15-18,23-26,29-32,41-44,51-56H,19-22,27-28,33-40H2,1-14H3,(H,67,83)(H,68,84)(H,71,81)(H,72,82)/t51-,52-,53-,54-,55-,56-/m0/s1.
What are the key properties of N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide?
N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide has a molecular weight of 1217.57 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,9S,12S,19S,25S,28S)-4,7,10,20,23,26-hexamethyl-3,9,19,25-tetrakis(2-methylpropyl)-2,5,8,11,18,21,24,27-octaoxo-28-(quinoline-2-carbonylamino)-1,4,7,10,17,20,23,26-octazacyclodotriacont-12-yl]quinoline-2-carboxamide is sourced from PubChem (CID 24878941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).