3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one

C50H56N8O7 — CID 158384478

IUPAC3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one
SMILESCn1cc(CC(=O)C(C)(C)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)Cc1cc(C(=O)C(C)(C)NCCC(C)(C)Oc2ccnc3c2ccc2cccnc23)n(C)c1
InChIInChI=1S/C50H56N8O7/c1-48(2,65-42-15-18-52-46-36(42)14-13-34-12-11-17-51-45(34)46)16-19-53-50(5,6)47(62)39-21-31(27-55(39)8)22-40(59)37-20-32(28-54(37)7)25-44(61)49(3,4)43-24-33(29-57(43)10)23-41(60)38-26-35(58(63)64)30-56(38)9/h11-15,17-18,20-21,24,26-30,53H,16,19,22-23,25H2,1-10H3
InChIKeyXGRZBDCGHAEVON-UHFFFAOYSA-N
MW881.05 g/mol
LogP7.78
Rot. Bonds19

About 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one

3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one (PubChem CID 158384478) has the molecular formula C50H56N8O7 and a molecular weight of 881.05 g/mol. Its IUPAC name is 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one
PubChem CID158384478
Molecular FormulaC50H56N8O7
Molecular Weight881.05 g/mol
Exact Mass880.43
IUPAC Name3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one
SMILESCn1cc(CC(=O)C(C)(C)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)Cc1cc(C(=O)C(C)(C)NCCC(C)(C)Oc2ccnc3c2ccc2cccnc23)n(C)c1
InChIInChI=1S/C50H56N8O7/c1-48(2,65-42-15-18-52-46-36(42)14-13-34-12-11-17-51-45(34)46)16-19-53-50(5,6)47(62)39-21-31(27-55(39)8)22-40(59)37-20-32(28-54(37)7)25-44(61)49(3,4)43-24-33(29-57(43)10)23-41(60)38-26-35(58(63)64)30-56(38)9/h11-15,17-18,20-21,24,26-30,53H,16,19,22-23,25H2,1-10H3
InChIKeyXGRZBDCGHAEVON-UHFFFAOYSA-N
XLogP7.78
TPSA178.18 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[[2-methyl-2-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]propanoyl]amino]-N-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
CID 59008942
1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 11982326
1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 59008898
1-methyl-4-[[2-methyl-2-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]propanoyl]amino]-N-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 59008943
1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide
CID 158224910

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one (CID 158384478) is 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one is Cn1cc(CC(=O)C(C)(C)c2cc(CC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)Cc1cc(C(=O)C(C)(C)NCCC(C)(C)Oc2ccnc3c2ccc2cccnc23)n(C)c1.
What is the InChIKey of 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one?
The InChIKey is XGRZBDCGHAEVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N8O7/c1-48(2,65-42-15-18-52-46-36(42)14-13-34-12-11-17-51-45(34)46)16-19-53-50(5,6)47(62)39-21-31(27-55(39)8)22-40(59)37-20-32(28-54(37)7)25-44(61)49(3,4)43-24-33(29-57(43)10)23-41(60)38-26-35(58(63)64)30-56(38)9/h11-15,17-18,20-21,24,26-30,53H,16,19,22-23,25H2,1-10H3.
What are the key properties of 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one?
3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one has a molecular weight of 881.05 g/mol, XLogP of 7.78, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-methyl-5-[2-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]acetyl]pyrrol-3-yl]-3-[1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]butan-2-one is sourced from PubChem (CID 158384478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).