2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C39H58FN5O8 — CID 134254855

IUPAC2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
SMILESCCN(CC)CCN(C(=O)OCCOCCNC(=O)CCC(C)(C)OCCC(C)(C)OC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C39H58FN5O8/c1-10-44(11-2)18-19-45(36(48)34-26(3)32(42-27(34)4)25-30-29-24-28(40)12-13-31(29)43-35(30)47)37(49)52-23-22-51-21-17-41-33(46)14-15-39(7,8)53-20-16-38(5,6)50-9/h12-13,24-25,42H,10-11,14-23H2,1-9H3,(H,41,46)(H,43,47)/b30-25-
InChIKeyIOQONTBSISUYHK-JVCXMKTPSA-N
MW743.92 g/mol
LogP5.71
Rot. Bonds21

About 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 134254855) has the molecular formula C39H58FN5O8 and a molecular weight of 743.92 g/mol. Its IUPAC name is 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

Compound Name2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
PubChem CID134254855
Molecular FormulaC39H58FN5O8
Molecular Weight743.92 g/mol
Exact Mass743.43
IUPAC Name2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
SMILESCCN(CC)CCN(C(=O)OCCOCCNC(=O)CCC(C)(C)OCCC(C)(C)OC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C39H58FN5O8/c1-10-44(11-2)18-19-45(36(48)34-26(3)32(42-27(34)4)25-30-29-24-28(40)12-13-31(29)43-35(30)47)37(49)52-23-22-51-21-17-41-33(46)14-15-39(7,8)53-20-16-38(5,6)50-9/h12-13,24-25,42H,10-11,14-23H2,1-9H3,(H,41,46)(H,43,47)/b30-25-
InChIKeyIOQONTBSISUYHK-JVCXMKTPSA-N
XLogP5.71
TPSA151.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.92
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The IUPAC name of 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 134254855) is 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.
What is the SMILES notation for 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The canonical SMILES for 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is CCN(CC)CCN(C(=O)OCCOCCNC(=O)CCC(C)(C)OCCC(C)(C)OC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.
What is the InChIKey of 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The InChIKey is IOQONTBSISUYHK-JVCXMKTPSA-N. The full InChI is InChI=1S/C39H58FN5O8/c1-10-44(11-2)18-19-45(36(48)34-26(3)32(42-27(34)4)25-30-29-24-28(40)12-13-31(29)43-35(30)47)37(49)52-23-22-51-21-17-41-33(46)14-15-39(7,8)53-20-16-38(5,6)50-9/h12-13,24-25,42H,10-11,14-23H2,1-9H3,(H,41,46)(H,43,47)/b30-25-.
What are the key properties of 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate has a molecular weight of 743.92 g/mol, XLogP of 5.71, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]ethoxy]ethyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 134254855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).