5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C39H43N7O4S — CID 23730379

About 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 23730379) has the molecular formula C39H43N7O4S and a molecular weight of 705.89 g/mol. Its IUPAC name is 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 23730379
• Molecular Formula: C39H43N7O4S
• Molecular Weight: 705.89 g/mol
• Exact Mass: 705.31
• IUPAC Name: 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5ccccc5n4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C39H43N7O4S/c1-26(2)8-17-34-35(38(49)40-18-19-46-20-22-50-23-21-46)43-39(51-34)44-37(48)33-24-31(25-45(33)3)42-36(47)29-12-9-27(10-13-29)11-15-30-16-14-28-6-4-5-7-32(28)41-30/h4-7,9-16,24-26H,8,17-23H2,1-3H3,(H,40,49)(H,42,47)(H,43,44,48)/b15-11+
• InChIKey: JSNGAHLIWRUIFU-RVDMUPIBSA-N
• XLogP: 6.36
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 23730379) is 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5ccccc5n4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1.

What is the InChIKey of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is JSNGAHLIWRUIFU-RVDMUPIBSA-N. The full InChI is InChI=1S/C39H43N7O4S/c1-26(2)8-17-34-35(38(49)40-18-19-46-20-22-50-23-21-46)43-39(51-34)44-37(48)33-24-31(25-45(33)3)42-36(47)29-12-9-27(10-13-29)11-15-30-16-14-28-6-4-5-7-32(28)41-30/h4-7,9-16,24-26H,8,17-23H2,1-3H3,(H,40,49)(H,42,47)(H,43,44,48)/b15-11+.

What are the key properties of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 705.89 g/mol, XLogP of 6.36, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23730379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).