N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide

C29H42BrN3O2 — CID 3945774

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)CCC1CCCC1)C(C)C
InChIInChI=1S/C29H42BrN3O2/c1-4-5-18-32(21-27-11-8-19-31(27)20-25-12-15-26(30)16-13-25)29(35)22-33(23(2)3)28(34)17-14-24-9-6-7-10-24/h8,11-13,15-16,19,23-24H,4-7,9-10,14,17-18,20-22H2,1-3H3
InChIKeyNJIFGUXUIXIUFR-UHFFFAOYSA-N
MW544.58 g/mol
LogP6.64
Rot. Bonds13

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide (PubChem CID 3945774) has the molecular formula C29H42BrN3O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide
PubChem CID3945774
Molecular FormulaC29H42BrN3O2
Molecular Weight544.58 g/mol
Exact Mass543.25
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)CCC1CCCC1)C(C)C
InChIInChI=1S/C29H42BrN3O2/c1-4-5-18-32(21-27-11-8-19-31(27)20-25-12-15-26(30)16-13-25)29(35)22-33(23(2)3)28(34)17-14-24-9-6-7-10-24/h8,11-13,15-16,19,23-24H,4-7,9-10,14,17-18,20-22H2,1-3H3
InChIKeyNJIFGUXUIXIUFR-UHFFFAOYSA-N
XLogP6.64
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide (CID 3945774) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(C(=O)CCC1CCCC1)C(C)C.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide?
The InChIKey is NJIFGUXUIXIUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BrN3O2/c1-4-5-18-32(21-27-11-8-19-31(27)20-25-12-15-26(30)16-13-25)29(35)22-33(23(2)3)28(34)17-14-24-9-6-7-10-24/h8,11-13,15-16,19,23-24H,4-7,9-10,14,17-18,20-22H2,1-3H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide has a molecular weight of 544.58 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-cyclopentyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 3945774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).