N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide

C52H72N12O14 — CID 59976549

IUPACN-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2ccccn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2ccccn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
InChIInChI=1S/C52H72N12O14/c1-31(2)43-51(75)77-29-35(57-45(69)33-17-9-13-21-53-33)49(73)63-23-15-11-19-37(63)47(71)56-26-40(66)60(6)28-42(68)62(8)44(32(3)4)52(76)78-30-36(58-46(70)34-18-10-14-22-54-34)50(74)64-24-16-12-20-38(64)48(72)55-25-39(65)59(5)27-41(67)61(43)7/h9-10,13-14,17-18,21-22,31-32,35-38,43-44H,11-12,15-16,19-20,23-30H2,1-8H3,(H,55,72)(H,56,71)(H,57,69)(H,58,70)/t35-,36-,37+,38+,43+,44+/m1/s1
InChIKeyGLVXCIRNEIRECL-YPPOYPRRSA-N
MW1089.22 g/mol
LogP-1.65
Rot. Bonds6

About N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide

N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide (PubChem CID 59976549) has the molecular formula C52H72N12O14 and a molecular weight of 1089.22 g/mol. Its IUPAC name is N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide
PubChem CID59976549
Molecular FormulaC52H72N12O14
Molecular Weight1089.22 g/mol
Exact Mass1088.53
IUPAC NameN-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2ccccn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2ccccn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
InChIInChI=1S/C52H72N12O14/c1-31(2)43-51(75)77-29-35(57-45(69)33-17-9-13-21-53-33)49(73)63-23-15-11-19-37(63)47(71)56-26-40(66)60(6)28-42(68)62(8)44(32(3)4)52(76)78-30-36(58-46(70)34-18-10-14-22-54-34)50(74)64-24-16-12-20-38(64)48(72)55-25-39(65)59(5)27-41(67)61(43)7/h9-10,13-14,17-18,21-22,31-32,35-38,43-44H,11-12,15-16,19-20,23-30H2,1-8H3,(H,55,72)(H,56,71)(H,57,69)(H,58,70)/t35-,36-,37+,38+,43+,44+/m1/s1
InChIKeyGLVXCIRNEIRECL-YPPOYPRRSA-N
XLogP-1.65
TPSA316.64 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.22
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide (CID 59976549) is N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide is CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2ccccn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2ccccn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C.
What is the InChIKey of N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide?
The InChIKey is GLVXCIRNEIRECL-YPPOYPRRSA-N. The full InChI is InChI=1S/C52H72N12O14/c1-31(2)43-51(75)77-29-35(57-45(69)33-17-9-13-21-53-33)49(73)63-23-15-11-19-37(63)47(71)56-26-40(66)60(6)28-42(68)62(8)44(32(3)4)52(76)78-30-36(58-46(70)34-18-10-14-22-54-34)50(74)64-24-16-12-20-38(64)48(72)55-25-39(65)59(5)27-41(67)61(43)7/h9-10,13-14,17-18,21-22,31-32,35-38,43-44H,11-12,15-16,19-20,23-30H2,1-8H3,(H,55,72)(H,56,71)(H,57,69)(H,58,70)/t35-,36-,37+,38+,43+,44+/m1/s1.
What are the key properties of N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide?
N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide has a molecular weight of 1089.22 g/mol, XLogP of -1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(pyridine-2-carbonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 59976549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).