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

C39H43N7O4S — CID 23729691

IUPAC5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C39H43N7O4S/c1-26(2)8-15-34-35(38(49)40-16-17-46-18-20-50-21-19-46)43-39(51-34)44-37(48)33-23-31(25-45(33)3)42-36(47)29-13-11-27(12-14-29)9-10-28-22-30-6-4-5-7-32(30)41-24-28/h4-7,9-14,22-26H,8,15-21H2,1-3H3,(H,40,49)(H,42,47)(H,43,44,48)/b10-9+
InChIKeyWTXKSBDIXUGLBG-MDZDMXLPSA-N
MW705.89 g/mol
LogP6.36
Rot. Bonds13

About 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-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-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 23729691) 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-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID23729691
Molecular FormulaC39H43N7O4S
Molecular Weight705.89 g/mol
Exact Mass705.31
IUPAC Name5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C39H43N7O4S/c1-26(2)8-15-34-35(38(49)40-16-17-46-18-20-50-21-19-46)43-39(51-34)44-37(48)33-23-31(25-45(33)3)42-36(47)29-13-11-27(12-14-29)9-10-28-22-30-6-4-5-7-32(30)41-24-28/h4-7,9-14,22-26H,8,15-21H2,1-3H3,(H,40,49)(H,42,47)(H,43,44,48)/b10-9+
InChIKeyWTXKSBDIXUGLBG-MDZDMXLPSA-N
XLogP6.36
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-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-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 23729691) is 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-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-3-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-3-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/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WTXKSBDIXUGLBG-MDZDMXLPSA-N. The full InChI is InChI=1S/C39H43N7O4S/c1-26(2)8-15-34-35(38(49)40-16-17-46-18-20-50-21-19-46)43-39(51-34)44-37(48)33-23-31(25-45(33)3)42-36(47)29-13-11-27(12-14-29)9-10-28-22-30-6-4-5-7-32(30)41-24-28/h4-7,9-14,22-26H,8,15-21H2,1-3H3,(H,40,49)(H,42,47)(H,43,44,48)/b10-9+.
What are the key properties of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-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-3-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-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23729691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).