N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide

C50H68FN7O13 — CID 130417293

IUPACN-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3/C(NCCOCCOCCOCCOc3cccnc3[18F])=C(/N)c3ccccc32)C1=O
InChIInChI=1S/C50H68FN7O13/c1-37-35-46(62)57(50(37)63)19-13-43(59)54-17-21-65-24-27-68-30-29-67-26-23-64-20-14-44(60)53-16-12-45(61)58-36-38-7-2-3-8-39(38)48(47(52)40-9-4-5-10-41(40)58)55-18-22-66-25-28-69-31-32-70-33-34-71-42-11-6-15-56-49(42)51/h2-11,15,37,55H,12-14,16-36,52H2,1H3,(H,53,60)(H,54,59)/b48-47-/i51-1
InChIKeyNZWHOIMGJTZFGU-MHJQZYDRSA-N
MW993.13 g/mol
LogP2.43
Rot. Bonds35

About N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide

N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 130417293) has the molecular formula C50H68FN7O13 and a molecular weight of 993.13 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID130417293
Molecular FormulaC50H68FN7O13
Molecular Weight993.13 g/mol
Exact Mass992.49
IUPAC NameN-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3/C(NCCOCCOCCOCCOc3cccnc3[18F])=C(/N)c3ccccc32)C1=O
InChIInChI=1S/C50H68FN7O13/c1-37-35-46(62)57(50(37)63)19-13-43(59)54-17-21-65-24-27-68-30-29-67-26-23-64-20-14-44(60)53-16-12-45(61)58-36-38-7-2-3-8-39(38)48(47(52)40-9-4-5-10-41(40)58)55-18-22-66-25-28-69-31-32-70-33-34-71-42-11-6-15-56-49(42)51/h2-11,15,37,55H,12-14,16-36,52H2,1H3,(H,53,60)(H,54,59)/b48-47-/i51-1
InChIKeyNZWHOIMGJTZFGU-MHJQZYDRSA-N
XLogP2.43
TPSA240.67 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.13
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide with MolForge

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Related Compounds

N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 130426299
N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 146251938
N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 176682037
N-[2-[2-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118988589
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 121480755
3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
CID 70959234
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]propanamide
CID 172946273
6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite
CID 156898514
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 178056500
methanethiol;3-[4-[3-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
CID 161454651
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 130417293) is N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide is CC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3/C(NCCOCCOCCOCCOc3cccnc3[18F])=C(/N)c3ccccc32)C1=O.
What is the InChIKey of N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is NZWHOIMGJTZFGU-MHJQZYDRSA-N. The full InChI is InChI=1S/C50H68FN7O13/c1-37-35-46(62)57(50(37)63)19-13-43(59)54-17-21-65-24-27-68-30-29-67-26-23-64-20-14-44(60)53-16-12-45(61)58-36-38-7-2-3-8-39(38)48(47(52)40-9-4-5-10-41(40)58)55-18-22-66-25-28-69-31-32-70-33-34-71-42-11-6-15-56-49(42)51/h2-11,15,37,55H,12-14,16-36,52H2,1H3,(H,53,60)(H,54,59)/b48-47-/i51-1.
What are the key properties of N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide?
N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 993.13 g/mol, XLogP of 2.43, 35 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[3-[[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-(18F)fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 130417293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).