methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H62N6O4 — CID 144563557

IUPACmethyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CC(C)c1c(-c2cccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)c2)ccc(-c2ccc(-c3cnc(C4CCCN4C)[nH]3)cc2)c1C(CC)CCC
InChIInChI=1S/C48H62N6O4/c1-9-15-32(11-3)43-37(33-20-22-34(23-21-33)39-29-49-45(51-39)40-18-13-26-53(40)7)24-25-38(42(43)31(6)10-2)35-16-12-17-36(28-35)50-46(55)41-19-14-27-54(41)47(56)44(30(4)5)52-48(57)58-8/h10,12,16-17,20-25,28-32,40-41,44H,2,9,11,13-15,18-19,26-27H2,1,3-8H3,(H,49,51)(H,50,55)(H,52,57)
InChIKeyYECLUSZRYQOGDI-UHFFFAOYSA-N
MW787.06 g/mol
LogP10.07
Rot. Bonds15

About methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144563557) has the molecular formula C48H62N6O4 and a molecular weight of 787.06 g/mol. Its IUPAC name is methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID144563557
Molecular FormulaC48H62N6O4
Molecular Weight787.06 g/mol
Exact Mass786.48
IUPAC Namemethyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CC(C)c1c(-c2cccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)c2)ccc(-c2ccc(-c3cnc(C4CCCN4C)[nH]3)cc2)c1C(CC)CCC
InChIInChI=1S/C48H62N6O4/c1-9-15-32(11-3)43-37(33-20-22-34(23-21-33)39-29-49-45(51-39)40-18-13-26-53(40)7)24-25-38(42(43)31(6)10-2)35-16-12-17-36(28-35)50-46(55)41-19-14-27-54(41)47(56)44(30(4)5)52-48(57)58-8/h10,12,16-17,20-25,28-32,40-41,44H,2,9,11,13-15,18-19,26-27H2,1,3-8H3,(H,49,51)(H,50,55)(H,52,57)
InChIKeyYECLUSZRYQOGDI-UHFFFAOYSA-N
XLogP10.07
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 510.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate 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 methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144563557) is methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=CC(C)c1c(-c2cccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)c2)ccc(-c2ccc(-c3cnc(C4CCCN4C)[nH]3)cc2)c1C(CC)CCC.
What is the InChIKey of methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YECLUSZRYQOGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N6O4/c1-9-15-32(11-3)43-37(33-20-22-34(23-21-33)39-29-49-45(51-39)40-18-13-26-53(40)7)24-25-38(42(43)31(6)10-2)35-16-12-17-36(28-35)50-46(55)41-19-14-27-54(41)47(56)44(30(4)5)52-48(57)58-8/h10,12,16-17,20-25,28-32,40-41,44H,2,9,11,13-15,18-19,26-27H2,1,3-8H3,(H,49,51)(H,50,55)(H,52,57).
What are the key properties of methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 787.06 g/mol, XLogP of 10.07, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[[3-[2-but-3-en-2-yl-3-hexan-3-yl-4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144563557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).