methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H36BrN3O3 — CID 129019001

IUPACmethyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CCCN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C25H36BrN3O3/c1-7-17(4)21(19-10-12-20(26)13-11-19)15-27-18(5)22-9-8-14-29(22)24(30)23(16(2)3)28-25(31)32-6/h10-13,15-17,22-23,27H,5,7-9,14H2,1-4,6H3,(H,28,31)/b21-15+
InChIKeyFYHMIHWSKMDNRU-RCCKNPSSSA-N
MW506.49 g/mol
LogP5.31
Rot. Bonds9

About methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129019001) has the molecular formula C25H36BrN3O3 and a molecular weight of 506.49 g/mol. Its IUPAC name is methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID129019001
Molecular FormulaC25H36BrN3O3
Molecular Weight506.49 g/mol
Exact Mass505.19
IUPAC Namemethyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CCCN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C25H36BrN3O3/c1-7-17(4)21(19-10-12-20(26)13-11-19)15-27-18(5)22-9-8-14-29(22)24(30)23(16(2)3)28-25(31)32-6/h10-13,15-17,22-23,27H,5,7-9,14H2,1-4,6H3,(H,28,31)/b21-15+
InChIKeyFYHMIHWSKMDNRU-RCCKNPSSSA-N
XLogP5.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129019001) is methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CCCN1C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FYHMIHWSKMDNRU-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H36BrN3O3/c1-7-17(4)21(19-10-12-20(26)13-11-19)15-27-18(5)22-9-8-14-29(22)24(30)23(16(2)3)28-25(31)32-6/h10-13,15-17,22-23,27H,5,7-9,14H2,1-4,6H3,(H,28,31)/b21-15+.
What are the key properties of methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 506.49 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129019001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).