N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

C52H75N11O6 — CID 71486857

IUPACN-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)[C@H](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)c3c2CC2(CCCC2)C3)[nH]1
InChIInChI=1S/C52H75N11O6/c1-33(2)44(57-50(66)60-21-25-68-26-22-60)48(64)62-17-7-9-42(62)46-53-31-39(55-46)35-13-19-59(20-14-35)41-12-11-36(37-29-52(30-38(37)41)15-5-6-16-52)40-32-54-47(56-40)43-10-8-18-63(43)49(65)45(34(3)4)58-51(67)61-23-27-69-28-24-61/h11-12,31-35,42-45H,5-10,13-30H2,1-4H3,(H,53,55)(H,54,56)(H,57,66)(H,58,67)/t42-,43-,44-,45-/m0/s1
InChIKeyQQZCXTJRORJMGA-HRBFTXTFSA-N
MW950.24 g/mol
LogP6.30
Rot. Bonds11

About N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]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-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 71486857) has the molecular formula C52H75N11O6 and a molecular weight of 950.24 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]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-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
PubChem CID71486857
Molecular FormulaC52H75N11O6
Molecular Weight950.24 g/mol
Exact Mass949.59
IUPAC NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)[C@H](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)c3c2CC2(CCCC2)C3)[nH]1
InChIInChI=1S/C52H75N11O6/c1-33(2)44(57-50(66)60-21-25-68-26-22-60)48(64)62-17-7-9-42(62)46-53-31-39(55-46)35-13-19-59(20-14-35)41-12-11-36(37-29-52(30-38(37)41)15-5-6-16-52)40-32-54-47(56-40)43-10-8-18-63(43)49(65)45(34(3)4)58-51(67)61-23-27-69-28-24-61/h11-12,31-35,42-45H,5-10,13-30H2,1-4H3,(H,53,55)(H,54,56)(H,57,66)(H,58,67)/t42-,43-,44-,45-/m0/s1
InChIKeyQQZCXTJRORJMGA-HRBFTXTFSA-N
XLogP6.30
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.24
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]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-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]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-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (CID 71486857) is N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]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-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]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-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is CC(C)[C@H](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)c3c2CC2(CCCC2)C3)[nH]1.
What is the InChIKey of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The InChIKey is QQZCXTJRORJMGA-HRBFTXTFSA-N. The full InChI is InChI=1S/C52H75N11O6/c1-33(2)44(57-50(66)60-21-25-68-26-22-60)48(64)62-17-7-9-42(62)46-53-31-39(55-46)35-13-19-59(20-14-35)41-12-11-36(37-29-52(30-38(37)41)15-5-6-16-52)40-32-54-47(56-40)43-10-8-18-63(43)49(65)45(34(3)4)58-51(67)61-23-27-69-28-24-61/h11-12,31-35,42-45H,5-10,13-30H2,1-4H3,(H,53,55)(H,54,56)(H,57,66)(H,58,67)/t42-,43-,44-,45-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[(2S)-2-[5-[1-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]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-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 950.24 g/mol, XLogP of 6.30, 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-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 71486857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).