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

C35H42N8O6S — CID 24851769

IUPAC5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C35H42N8O6S/c1-23(2)5-12-30-31(34(46)36-13-14-42-15-17-49-18-16-42)38-35(50-30)39-33(45)29-20-26(22-41(29)4)37-32(44)28-19-25(21-40(28)3)7-6-24-8-10-27(11-9-24)43(47)48/h6-11,19-23H,5,12-18H2,1-4H3,(H,36,46)(H,37,44)(H,38,39,45)/b7-6+
InChIKeyWDUNQDSGLQZLCS-VOTSOKGWSA-N
MW702.84 g/mol
LogP5.05
Rot. Bonds14

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

5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 24851769) has the molecular formula C35H42N8O6S and a molecular weight of 702.84 g/mol. Its IUPAC name is 5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]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-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID24851769
Molecular FormulaC35H42N8O6S
Molecular Weight702.84 g/mol
Exact Mass702.29
IUPAC Name5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C35H42N8O6S/c1-23(2)5-12-30-31(34(46)36-13-14-42-15-17-49-18-16-42)38-35(50-30)39-33(45)29-20-26(22-41(29)4)37-32(44)28-19-25(21-40(28)3)7-6-24-8-10-27(11-9-24)43(47)48/h6-11,19-23H,5,12-18H2,1-4H3,(H,36,46)(H,37,44)(H,38,39,45)/b7-6+
InChIKeyWDUNQDSGLQZLCS-VOTSOKGWSA-N
XLogP5.05
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]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-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 24851769) is 5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]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-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]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-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WDUNQDSGLQZLCS-VOTSOKGWSA-N. The full InChI is InChI=1S/C35H42N8O6S/c1-23(2)5-12-30-31(34(46)36-13-14-42-15-17-49-18-16-42)38-35(50-30)39-33(45)29-20-26(22-41(29)4)37-32(44)28-19-25(21-40(28)3)7-6-24-8-10-27(11-9-24)43(47)48/h6-11,19-23H,5,12-18H2,1-4H3,(H,36,46)(H,37,44)(H,38,39,45)/b7-6+.
What are the key properties of 5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 702.84 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24851769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).