N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C80H112N18O21 — CID 177275675

IUPACN-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCCC(=O)N1CCOc2c(cc(-c3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)c(OC)c3)cc2OCC2CCCN(C)C2)C1
InChIInChI=1S/C80H112N18O21/c1-9-71(102)98-24-26-118-72-58(49-98)43-57(45-65(72)119-54-55-11-10-22-92(2)48-55)56-12-13-63(64(44-56)108-8)117-42-41-116-40-39-115-38-37-114-36-35-113-34-33-112-32-31-111-30-29-110-28-27-109-25-21-81-68(99)14-17-85-78(105)74-90-66(52-96(74)6)88-69(100)15-18-84-77(104)62-47-60(51-95(62)5)87-80(107)75-91-67(53-97(75)7)89-70(101)16-19-83-76(103)61-46-59(50-94(61)4)86-79(106)73-82-20-23-93(73)3/h12-13,20,23,43-47,50-53,55H,9-11,14-19,21-22,24-42,48-49,54H2,1-8H3,(H,81,99)(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,87,107)(H,88,100)(H,89,101)
InChIKeyYEEZNMUEKILAFS-UHFFFAOYSA-N
MW1661.88 g/mol
LogP3.56
Rot. Bonds52

About N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 177275675) has the molecular formula C80H112N18O21 and a molecular weight of 1661.88 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
PubChem CID177275675
Molecular FormulaC80H112N18O21
Molecular Weight1661.88 g/mol
Exact Mass1660.82
IUPAC NameN-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
SMILESCCC(=O)N1CCOc2c(cc(-c3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)c(OC)c3)cc2OCC2CCCN(C)C2)C1
InChIInChI=1S/C80H112N18O21/c1-9-71(102)98-24-26-118-72-58(49-98)43-57(45-65(72)119-54-55-11-10-22-92(2)48-55)56-12-13-63(64(44-56)108-8)117-42-41-116-40-39-115-38-37-114-36-35-113-34-33-112-32-31-111-30-29-110-28-27-109-25-21-81-68(99)14-17-85-78(105)74-90-66(52-96(74)6)88-69(100)15-18-84-77(104)62-47-60(51-95(62)5)87-80(107)75-91-67(53-97(75)7)89-70(101)16-19-83-76(103)61-46-59(50-94(61)4)86-79(106)73-82-20-23-93(73)3/h12-13,20,23,43-47,50-53,55H,9-11,14-19,21-22,24-42,48-49,54H2,1-8H3,(H,81,99)(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,87,107)(H,88,100)(H,89,101)
InChIKeyYEEZNMUEKILAFS-UHFFFAOYSA-N
XLogP3.56
TPSA430.43 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.88
LogP ≤ 53.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 177275675) is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is CCC(=O)N1CCOc2c(cc(-c3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)c(OC)c3)cc2OCC2CCCN(C)C2)C1.
What is the InChIKey of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
The InChIKey is YEEZNMUEKILAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H112N18O21/c1-9-71(102)98-24-26-118-72-58(49-98)43-57(45-65(72)119-54-55-11-10-22-92(2)48-55)56-12-13-63(64(44-56)108-8)117-42-41-116-40-39-115-38-37-114-36-35-113-34-33-112-32-31-111-30-29-110-28-27-109-25-21-81-68(99)14-17-85-78(105)74-90-66(52-96(74)6)88-69(100)15-18-84-77(104)62-47-60(51-95(62)5)87-80(107)75-91-67(53-97(75)7)89-70(101)16-19-83-76(103)61-46-59(50-94(61)4)86-79(106)73-82-20-23-93(73)3/h12-13,20,23,43-47,50-53,55H,9-11,14-19,21-22,24-42,48-49,54H2,1-8H3,(H,81,99)(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,87,107)(H,88,100)(H,89,101).
What are the key properties of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?
N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1661.88 g/mol, XLogP of 3.56, 52 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-methoxy-4-[9-[(1-methylpiperidin-3-yl)methoxy]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 177275675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).