2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid

C46H59FN10O9 — CID 176932565

IUPAC2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid
SMILESCOc1cc(N2CCN(CCOCCOCCN(C=O)c3ccc(=O)n(CC(=O)O)c3)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C46H59FN10O9/c1-51(2)46(63)39-27-38-37(26-36(44(47)45(38)50-39)32-5-4-12-54(28-32)42(60)10-13-57(49)14-11-48)35-8-6-33(25-40(35)64-3)53-17-15-52(16-18-53)19-21-65-23-24-66-22-20-55(31-58)34-7-9-41(59)56(29-34)30-43(61)62/h5-9,11,14,25-27,29,31,50H,4,10,12-13,15-24,28,30,48-49H2,1-3H3,(H,61,62)/b14-11-
InChIKeyIJZWNSBTBGECMR-KAMYIIQDSA-N
MW915.04 g/mol
LogP2.36
Rot. Bonds22

About 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 176932565) has the molecular formula C46H59FN10O9 and a molecular weight of 915.04 g/mol. Its IUPAC name is 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid
PubChem CID176932565
Molecular FormulaC46H59FN10O9
Molecular Weight915.04 g/mol
Exact Mass914.45
IUPAC Name2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid
SMILESCOc1cc(N2CCN(CCOCCOCCN(C=O)c3ccc(=O)n(CC(=O)O)c3)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C46H59FN10O9/c1-51(2)46(63)39-27-38-37(26-36(44(47)45(38)50-39)32-5-4-12-54(28-32)42(60)10-13-57(49)14-11-48)35-8-6-33(25-40(35)64-3)53-17-15-52(16-18-53)19-21-65-23-24-66-22-20-55(31-58)34-7-9-41(59)56(29-34)30-43(61)62/h5-9,11,14,25-27,29,31,50H,4,10,12-13,15-24,28,30,48-49H2,1-3H3,(H,61,62)/b14-11-
InChIKeyIJZWNSBTBGECMR-KAMYIIQDSA-N
XLogP2.36
TPSA225.47 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.04
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid (CID 176932565) is 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid is COc1cc(N2CCN(CCOCCOCCN(C=O)c3ccc(=O)n(CC(=O)O)c3)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12.
What is the InChIKey of 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is IJZWNSBTBGECMR-KAMYIIQDSA-N. The full InChI is InChI=1S/C46H59FN10O9/c1-51(2)46(63)39-27-38-37(26-36(44(47)45(38)50-39)32-5-4-12-54(28-32)42(60)10-13-57(49)14-11-48)35-8-6-33(25-40(35)64-3)53-17-15-52(16-18-53)19-21-65-23-24-66-22-20-55(31-58)34-7-9-41(59)56(29-34)30-43(61)62/h5-9,11,14,25-27,29,31,50H,4,10,12-13,15-24,28,30,48-49H2,1-3H3,(H,61,62)/b14-11-.
What are the key properties of 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid?
2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 915.04 g/mol, XLogP of 2.36, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[2-[4-[4-[6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl-formylamino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 176932565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).