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

C40H44N6O4S — CID 23729693

IUPAC5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-naphthalen-2-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/c4ccc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C40H44N6O4S/c1-27(2)8-17-35-36(39(49)41-18-19-46-20-22-50-23-21-46)43-40(51-35)44-38(48)34-25-33(26-45(34)3)42-37(47)31-15-11-28(12-16-31)9-10-29-13-14-30-6-4-5-7-32(30)24-29/h4-7,9-16,24-27H,8,17-23H2,1-3H3,(H,41,49)(H,42,47)(H,43,44,48)/b10-9+
InChIKeyAXUIWOASJRWXLJ-MDZDMXLPSA-N
MW704.90 g/mol
LogP6.96
Rot. Bonds13

About 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-naphthalen-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-naphthalen-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 23729693) has the molecular formula C40H44N6O4S and a molecular weight of 704.90 g/mol. Its IUPAC name is 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-naphthalen-2-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-naphthalen-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID23729693
Molecular FormulaC40H44N6O4S
Molecular Weight704.90 g/mol
Exact Mass704.31
IUPAC Name5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-naphthalen-2-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/c4ccc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C40H44N6O4S/c1-27(2)8-17-35-36(39(49)41-18-19-46-20-22-50-23-21-46)43-40(51-35)44-38(48)34-25-33(26-45(34)3)42-37(47)31-15-11-28(12-16-31)9-10-29-13-14-30-6-4-5-7-32(30)24-29/h4-7,9-16,24-27H,8,17-23H2,1-3H3,(H,41,49)(H,42,47)(H,43,44,48)/b10-9+
InChIKeyAXUIWOASJRWXLJ-MDZDMXLPSA-N
XLogP6.96
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-naphthalen-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-naphthalen-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 23729693) is 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-naphthalen-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-naphthalen-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-naphthalen-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/c4ccc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-naphthalen-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is AXUIWOASJRWXLJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C40H44N6O4S/c1-27(2)8-17-35-36(39(49)41-18-19-46-20-22-50-23-21-46)43-40(51-35)44-38(48)34-25-33(26-45(34)3)42-37(47)31-15-11-28(12-16-31)9-10-29-13-14-30-6-4-5-7-32(30)24-29/h4-7,9-16,24-27H,8,17-23H2,1-3H3,(H,41,49)(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-naphthalen-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-naphthalen-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 704.90 g/mol, XLogP of 6.96, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-naphthalen-2-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23729693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).