N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide

C42H54N4O6 — CID 90858010

IUPACN-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCN(C(=O)C(=C)C)c1cc(O)n(-c2c(C(C)C)cccc2C(C)C)c1O)c1cc(O)n(-c2c(C(C)C)cccc2C(C)C)c1O
InChIInChI=1S/C42H54N4O6/c1-23(2)29-15-13-16-30(24(3)4)37(29)45-35(47)21-33(41(45)51)43(39(49)27(9)10)19-20-44(40(50)28(11)12)34-22-36(48)46(42(34)52)38-31(25(5)6)17-14-18-32(38)26(7)8/h13-18,21-26,47-48,51-52H,9,11,19-20H2,1-8,10,12H3
InChIKeyVMRCEGDTZFSUKN-UHFFFAOYSA-N
MW710.92 g/mol
LogP9.10
Rot. Bonds13

About N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide

N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide (PubChem CID 90858010) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide
PubChem CID90858010
Molecular FormulaC42H54N4O6
Molecular Weight710.92 g/mol
Exact Mass710.40
IUPAC NameN-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCN(C(=O)C(=C)C)c1cc(O)n(-c2c(C(C)C)cccc2C(C)C)c1O)c1cc(O)n(-c2c(C(C)C)cccc2C(C)C)c1O
InChIInChI=1S/C42H54N4O6/c1-23(2)29-15-13-16-30(24(3)4)37(29)45-35(47)21-33(41(45)51)43(39(49)27(9)10)19-20-44(40(50)28(11)12)34-22-36(48)46(42(34)52)38-31(25(5)6)17-14-18-32(38)26(7)8/h13-18,21-26,47-48,51-52H,9,11,19-20H2,1-8,10,12H3
InChIKeyVMRCEGDTZFSUKN-UHFFFAOYSA-N
XLogP9.10
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide (CID 90858010) is N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)N(CCN(C(=O)C(=C)C)c1cc(O)n(-c2c(C(C)C)cccc2C(C)C)c1O)c1cc(O)n(-c2c(C(C)C)cccc2C(C)C)c1O.
What is the InChIKey of N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide?
The InChIKey is VMRCEGDTZFSUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-23(2)29-15-13-16-30(24(3)4)37(29)45-35(47)21-33(41(45)51)43(39(49)27(9)10)19-20-44(40(50)28(11)12)34-22-36(48)46(42(34)52)38-31(25(5)6)17-14-18-32(38)26(7)8/h13-18,21-26,47-48,51-52H,9,11,19-20H2,1-8,10,12H3.
What are the key properties of N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide?
N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide has a molecular weight of 710.92 g/mol, XLogP of 9.10, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-N-[2-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 90858010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).