3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide

C37H43ClN6O6 — CID 170735432

IUPAC3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide
SMILESCNC(=O)c1[nH]c(C(=O)NC(C)CCNC(=O)c2[nH]c(C(=O)NC3CC3)cc2OC(C)c2ccc(Cl)cc2)cc1OC(C)c1ccc(C)cc1
InChIInChI=1S/C37H43ClN6O6/c1-20-6-8-24(9-7-20)22(3)49-30-18-28(43-32(30)36(47)39-5)34(45)41-21(2)16-17-40-37(48)33-31(19-29(44-33)35(46)42-27-14-15-27)50-23(4)25-10-12-26(38)13-11-25/h6-13,18-19,21-23,27,43-44H,14-17H2,1-5H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)
InChIKeyBXDFCKSQWIPLMA-UHFFFAOYSA-N
MW703.24 g/mol
LogP5.77
Rot. Bonds15

About 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide

3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide (PubChem CID 170735432) has the molecular formula C37H43ClN6O6 and a molecular weight of 703.24 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide
PubChem CID170735432
Molecular FormulaC37H43ClN6O6
Molecular Weight703.24 g/mol
Exact Mass702.29
IUPAC Name3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide
SMILESCNC(=O)c1[nH]c(C(=O)NC(C)CCNC(=O)c2[nH]c(C(=O)NC3CC3)cc2OC(C)c2ccc(Cl)cc2)cc1OC(C)c1ccc(C)cc1
InChIInChI=1S/C37H43ClN6O6/c1-20-6-8-24(9-7-20)22(3)49-30-18-28(43-32(30)36(47)39-5)34(45)41-21(2)16-17-40-37(48)33-31(19-29(44-33)35(46)42-27-14-15-27)50-23(4)25-10-12-26(38)13-11-25/h6-13,18-19,21-23,27,43-44H,14-17H2,1-5H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)
InChIKeyBXDFCKSQWIPLMA-UHFFFAOYSA-N
XLogP5.77
TPSA166.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.24
LogP ≤ 55.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(4-hydroxycyclohexyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 174178510
ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735399
3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735402
5-N-[(1S,3S)-3-hydroxycyclopentyl]-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735592
5-N-(3,3-difluorocyclobutyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735617
5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen
CID 170735779
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
3-[1-(4-cyanophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735497
ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735485
3-[(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735492
5-N-ethyl-3-[(1R)-1-(3-methoxyphenyl)ethoxy]-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735483
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide (CID 170735432) is 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide is CNC(=O)c1[nH]c(C(=O)NC(C)CCNC(=O)c2[nH]c(C(=O)NC3CC3)cc2OC(C)c2ccc(Cl)cc2)cc1OC(C)c1ccc(C)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is BXDFCKSQWIPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN6O6/c1-20-6-8-24(9-7-20)22(3)49-30-18-28(43-32(30)36(47)39-5)34(45)41-21(2)16-17-40-37(48)33-31(19-29(44-33)35(46)42-27-14-15-27)50-23(4)25-10-12-26(38)13-11-25/h6-13,18-19,21-23,27,43-44H,14-17H2,1-5H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46).
What are the key properties of 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide?
3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 703.24 g/mol, XLogP of 5.77, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 170735432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).