2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide

C42H68N6O8S — CID 123473952

IUPAC2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide
SMILESC#CCCCC(=O)NCCOCCOCCOCCOCNNC(=O)C(C)CC(NC(=O)c1csc(C(CC(N)C(C)C)OCCC)n1)C(C)c1ccc(C)cc1
InChIInChI=1S/C42H68N6O8S/c1-8-10-11-12-39(49)44-17-19-52-20-21-53-22-23-54-24-25-55-29-45-48-40(50)32(6)26-36(33(7)34-15-13-31(5)14-16-34)46-41(51)37-28-57-42(47-37)38(56-18-9-2)27-35(43)30(3)4/h1,13-16,28,30,32-33,35-36,38,45H,9-12,17-27,29,43H2,2-7H3,(H,44,49)(H,46,51)(H,48,50)
InChIKeyFDVGXNQXTDWIPL-UHFFFAOYSA-N
MW817.11 g/mol
LogP4.79
Rot. Bonds32

About 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide

2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 123473952) has the molecular formula C42H68N6O8S and a molecular weight of 817.11 g/mol. Its IUPAC name is 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID123473952
Molecular FormulaC42H68N6O8S
Molecular Weight817.11 g/mol
Exact Mass816.48
IUPAC Name2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide
SMILESC#CCCCC(=O)NCCOCCOCCOCCOCNNC(=O)C(C)CC(NC(=O)c1csc(C(CC(N)C(C)C)OCCC)n1)C(C)c1ccc(C)cc1
InChIInChI=1S/C42H68N6O8S/c1-8-10-11-12-39(49)44-17-19-52-20-21-53-22-23-54-24-25-55-29-45-48-40(50)32(6)26-36(33(7)34-15-13-31(5)14-16-34)46-41(51)37-28-57-42(47-37)38(56-18-9-2)27-35(43)30(3)4/h1,13-16,28,30,32-33,35-36,38,45H,9-12,17-27,29,43H2,2-7H3,(H,44,49)(H,46,51)(H,48,50)
InChIKeyFDVGXNQXTDWIPL-UHFFFAOYSA-N
XLogP4.79
TPSA184.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.11
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide (CID 123473952) is 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide is C#CCCCC(=O)NCCOCCOCCOCCOCNNC(=O)C(C)CC(NC(=O)c1csc(C(CC(N)C(C)C)OCCC)n1)C(C)c1ccc(C)cc1.
What is the InChIKey of 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FDVGXNQXTDWIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N6O8S/c1-8-10-11-12-39(49)44-17-19-52-20-21-53-22-23-54-24-25-55-29-45-48-40(50)32(6)26-36(33(7)34-15-13-31(5)14-16-34)46-41(51)37-28-57-42(47-37)38(56-18-9-2)27-35(43)30(3)4/h1,13-16,28,30,32-33,35-36,38,45H,9-12,17-27,29,43H2,2-7H3,(H,44,49)(H,46,51)(H,48,50).
What are the key properties of 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide?
2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 817.11 g/mol, XLogP of 4.79, 32 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methyl-1-propoxypentyl)-N-[6-[2-[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethoxymethyl]hydrazinyl]-5-methyl-2-(4-methylphenyl)-6-oxohexan-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123473952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).