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

C34H35N7O5 — CID 23729907

IUPAC4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4nc5ccccc5o4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H35N7O5/c1-39-22-26(19-28(39)33(43)35-13-14-41-15-17-45-18-16-41)37-34(44)29-20-25(21-40(29)2)36-32(42)24-10-7-23(8-11-24)9-12-31-38-27-5-3-4-6-30(27)46-31/h3-12,19-22H,13-18H2,1-2H3,(H,35,43)(H,36,42)(H,37,44)/b12-9+
InChIKeyXXNVXSZDRLNMNH-FMIVXFBMSA-N
MW621.70 g/mol
LogP4.24
Rot. Bonds10

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

4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 23729907) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
PubChem CID23729907
Molecular FormulaC34H35N7O5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC Name4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4nc5ccccc5o4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H35N7O5/c1-39-22-26(19-28(39)33(43)35-13-14-41-15-17-45-18-16-41)37-34(44)29-20-25(21-40(29)2)36-32(42)24-10-7-23(8-11-24)9-12-31-38-27-5-3-4-6-30(27)46-31/h3-12,19-22H,13-18H2,1-2H3,(H,35,43)(H,36,42)(H,37,44)/b12-9+
InChIKeyXXNVXSZDRLNMNH-FMIVXFBMSA-N
XLogP4.24
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.70
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide (CID 23729907) is 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4nc5ccccc5o4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
The InChIKey is XXNVXSZDRLNMNH-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-39-22-26(19-28(39)33(43)35-13-14-41-15-17-45-18-16-41)37-34(44)29-20-25(21-40(29)2)36-32(42)24-10-7-23(8-11-24)9-12-31-38-27-5-3-4-6-30(27)46-31/h3-12,19-22H,13-18H2,1-2H3,(H,35,43)(H,36,42)(H,37,44)/b12-9+.
What are the key properties of 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide?
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 621.70 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]benzoyl]amino]-1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 23729907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).