N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

C51H73N11O6 — CID 90053575

IUPACN-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C(NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)c3c2C2CCC3CC2)[nH]1
InChIInChI=1S/C51H73N11O6/c1-31(2)44(56-50(65)59-21-25-67-26-22-59)48(63)61-17-5-7-40(61)46-52-29-37(54-46)33-15-19-58(20-16-33)39-14-13-36(42-34-9-11-35(12-10-34)43(39)42)38-30-53-47(55-38)41-8-6-18-62(41)49(64)45(32(3)4)57-51(66)60-23-27-68-28-24-60/h13-14,29-35,40-41,44-45H,5-12,15-28H2,1-4H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t34?,35?,40-,41-,44-,45?/m0/s1
InChIKeyQVYFXYDLBCGVOW-FFQLTOBISA-N
MW936.22 g/mol
LogP6.40
Rot. Bonds11

About N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 90053575) has the molecular formula C51H73N11O6 and a molecular weight of 936.22 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
PubChem CID90053575
Molecular FormulaC51H73N11O6
Molecular Weight936.22 g/mol
Exact Mass935.57
IUPAC NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C(NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)c3c2C2CCC3CC2)[nH]1
InChIInChI=1S/C51H73N11O6/c1-31(2)44(56-50(65)59-21-25-67-26-22-59)48(63)61-17-5-7-40(61)46-52-29-37(54-46)33-15-19-58(20-16-33)39-14-13-36(42-34-9-11-35(12-10-34)43(39)42)38-30-53-47(55-38)41-8-6-18-62(41)49(64)45(32(3)4)57-51(66)60-23-27-68-28-24-60/h13-14,29-35,40-41,44-45H,5-12,15-28H2,1-4H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t34?,35?,40-,41-,44-,45?/m0/s1
InChIKeyQVYFXYDLBCGVOW-FFQLTOBISA-N
XLogP6.40
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.22
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (CID 90053575) is N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is CC(C)C(NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)c3c2C2CCC3CC2)[nH]1.
What is the InChIKey of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The InChIKey is QVYFXYDLBCGVOW-FFQLTOBISA-N. The full InChI is InChI=1S/C51H73N11O6/c1-31(2)44(56-50(65)59-21-25-67-26-22-59)48(63)61-17-5-7-40(61)46-52-29-37(54-46)33-15-19-58(20-16-33)39-14-13-36(42-34-9-11-35(12-10-34)43(39)42)38-30-53-47(55-38)41-8-6-18-62(41)49(64)45(32(3)4)57-51(66)60-23-27-68-28-24-60/h13-14,29-35,40-41,44-45H,5-12,15-28H2,1-4H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t34?,35?,40-,41-,44-,45?/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 936.22 g/mol, XLogP of 6.40, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[6-[2-[(2S)-1-[3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 90053575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).