N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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

C80H101N21O18 — CID 168737091

IUPACN-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C80H101N21O18/c1-52-70(54(3)119-95-52)57-43-62-71(88-46-57)60(49-101(62)53(2)61-11-9-10-19-81-61)55-12-14-56(15-13-55)75(105)87-25-28-112-30-32-114-34-36-116-38-40-118-42-41-117-39-37-115-35-33-113-31-29-111-27-24-82-67(102)16-20-86-78(108)73-93-65(50-99(73)7)91-68(103)17-21-85-77(107)64-45-59(48-98(64)6)90-80(110)74-94-66(51-100(74)8)92-69(104)18-22-84-76(106)63-44-58(47-97(63)5)89-79(109)72-83-23-26-96(72)4/h9-15,19,23,26,43-51,53H,16-18,20-22,24-25,27-42H2,1-8H3,(H,82,102)(H,84,106)(H,85,107)(H,86,108)(H,87,105)(H,89,109)(H,90,110)(H,91,103)(H,92,104)/t53-/m0/s1
InChIKeySFTLEDGRQUFQHJ-DTSDQNDWSA-N
MW1644.82 g/mol
LogP4.68
Rot. Bonds50

About N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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 168737091) has the molecular formula C80H101N21O18 and a molecular weight of 1644.82 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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 CID168737091
Molecular FormulaC80H101N21O18
Molecular Weight1644.82 g/mol
Exact Mass1643.76
IUPAC NameN-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C80H101N21O18/c1-52-70(54(3)119-95-52)57-43-62-71(88-46-57)60(49-101(62)53(2)61-11-9-10-19-81-61)55-12-14-56(15-13-55)75(105)87-25-28-112-30-32-114-34-36-116-38-40-118-42-41-117-39-37-115-35-33-113-31-29-111-27-24-82-67(102)16-20-86-78(108)73-93-65(50-99(73)7)91-68(103)17-21-85-77(107)64-45-59(48-98(64)6)90-80(110)74-94-66(51-100(74)8)92-69(104)18-22-84-76(106)63-44-58(47-97(63)5)89-79(109)72-83-23-26-96(72)4/h9-15,19,23,26,43-51,53H,16-18,20-22,24-25,27-42H2,1-8H3,(H,82,102)(H,84,106)(H,85,107)(H,86,108)(H,87,105)(H,89,109)(H,90,110)(H,91,103)(H,92,104)/t53-/m0/s1
InChIKeySFTLEDGRQUFQHJ-DTSDQNDWSA-N
XLogP4.68
TPSA455.80 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds50
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.82
LogP ≤ 54.68
H-Bond Donors ≤ 59
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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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 168737091) is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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 Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cc3)cn([C@@H](C)c3ccccn3)c2c1.
What is the InChIKey of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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 SFTLEDGRQUFQHJ-DTSDQNDWSA-N. The full InChI is InChI=1S/C80H101N21O18/c1-52-70(54(3)119-95-52)57-43-62-71(88-46-57)60(49-101(62)53(2)61-11-9-10-19-81-61)55-12-14-56(15-13-55)75(105)87-25-28-112-30-32-114-34-36-116-38-40-118-42-41-117-39-37-115-35-33-113-31-29-111-27-24-82-67(102)16-20-86-78(108)73-93-65(50-99(73)7)91-68(103)17-21-85-77(107)64-45-59(48-98(64)6)90-80(110)74-94-66(51-100(74)8)92-69(104)18-22-84-76(106)63-44-58(47-97(63)5)89-79(109)72-83-23-26-96(72)4/h9-15,19,23,26,43-51,53H,16-18,20-22,24-25,27-42H2,1-8H3,(H,82,102)(H,84,106)(H,85,107)(H,86,108)(H,87,105)(H,89,109)(H,90,110)(H,91,103)(H,92,104)/t53-/m0/s1.
What are the key properties of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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 1644.82 g/mol, XLogP of 4.68, 50 rotatable bonds, 9 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-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]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 168737091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).