1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide

C32H37N7O4 — CID 23731272

IUPAC1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCn1cccc1/C=C/c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)cc1
InChIInChI=1S/C32H37N7O4/c1-36-13-4-5-27(36)11-8-23-6-9-24(10-7-23)30(40)34-25-20-29(38(3)21-25)32(42)35-26-19-28(37(2)22-26)31(41)33-12-14-39-15-17-43-18-16-39/h4-11,13,19-22H,12,14-18H2,1-3H3,(H,33,41)(H,34,40)(H,35,42)/b11-8+
InChIKeyPSCCYNDJGZDYOT-DHZHZOJOSA-N
MW583.69 g/mol
LogP3.44
Rot. Bonds10

About 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide

1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 23731272) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID23731272
Molecular FormulaC32H37N7O4
Molecular Weight583.69 g/mol
Exact Mass583.29
IUPAC Name1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCn1cccc1/C=C/c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)cc1
InChIInChI=1S/C32H37N7O4/c1-36-13-4-5-27(36)11-8-23-6-9-24(10-7-23)30(40)34-25-20-29(38(3)21-25)32(42)35-26-19-28(37(2)22-26)31(41)33-12-14-39-15-17-43-18-16-39/h4-11,13,19-22H,12,14-18H2,1-3H3,(H,33,41)(H,34,40)(H,35,42)/b11-8+
InChIKeyPSCCYNDJGZDYOT-DHZHZOJOSA-N
XLogP3.44
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 23731272) is 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide is Cn1cccc1/C=C/c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)cc1.
What is the InChIKey of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is PSCCYNDJGZDYOT-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-36-13-4-5-27(36)11-8-23-6-9-24(10-7-23)30(40)34-25-20-29(38(3)21-25)32(42)35-26-19-28(37(2)22-26)31(41)33-12-14-39-15-17-43-18-16-39/h4-11,13,19-22H,12,14-18H2,1-3H3,(H,33,41)(H,34,40)(H,35,42)/b11-8+.
What are the key properties of 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide?
1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 23731272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).