2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide

C28H34Cl2N4O2 — CID 3300886

IUPAC2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(C(=O)Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C28H34Cl2N4O2/c1-20(2)16-33(18-25-9-7-15-32(25)17-22-8-5-6-10-26(22)30)27(35)19-34(21(3)4)28(36)31-24-13-11-23(29)12-14-24/h5-15,20-21H,16-19H2,1-4H3,(H,31,36)
InChIKeyIALYETNQUBDMKL-UHFFFAOYSA-N
MW529.51 g/mol
LogP6.77
Rot. Bonds10

About 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide

2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide (PubChem CID 3300886) has the molecular formula C28H34Cl2N4O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
PubChem CID3300886
Molecular FormulaC28H34Cl2N4O2
Molecular Weight529.51 g/mol
Exact Mass528.21
IUPAC Name2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(C(=O)Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C28H34Cl2N4O2/c1-20(2)16-33(18-25-9-7-15-32(25)17-22-8-5-6-10-26(22)30)27(35)19-34(21(3)4)28(36)31-24-13-11-23(29)12-14-24/h5-15,20-21H,16-19H2,1-4H3,(H,31,36)
InChIKeyIALYETNQUBDMKL-UHFFFAOYSA-N
XLogP6.77
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4649921
2-[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4040674
2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4006632
2-[acetyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4691678
3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4004556
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
CID 5128947
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[dimethylcarbamoyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 3613982
2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4020577
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3359110
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
CID 3278411
3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 5110049
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 5029187

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide (CID 3300886) is 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide is CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(C(=O)Nc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?
The InChIKey is IALYETNQUBDMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O2/c1-20(2)16-33(18-25-9-7-15-32(25)17-22-8-5-6-10-26(22)30)27(35)19-34(21(3)4)28(36)31-24-13-11-23(29)12-14-24/h5-15,20-21H,16-19H2,1-4H3,(H,31,36).
What are the key properties of 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide has a molecular weight of 529.51 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 3300886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).