ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C26H44N4O6S — CID 137361153

IUPACethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)NC(C)=O)n1
InChIInChI=1S/C26H44N4O6S/c1-11-16(5)21(29-25(34)36-26(7,8)9)23(32)30(10)20(15(3)4)13-18(27-17(6)31)22-28-19(14-37-22)24(33)35-12-2/h14-16,18,20-21H,11-13H2,1-10H3,(H,27,31)(H,29,34)
InChIKeyYLTFQAWGBDPGNZ-UHFFFAOYSA-N
MW540.73 g/mol
LogP4.31
Rot. Bonds12

About ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 137361153) has the molecular formula C26H44N4O6S and a molecular weight of 540.73 g/mol. Its IUPAC name is ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID137361153
Molecular FormulaC26H44N4O6S
Molecular Weight540.73 g/mol
Exact Mass540.30
IUPAC Nameethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)NC(C)=O)n1
InChIInChI=1S/C26H44N4O6S/c1-11-16(5)21(29-25(34)36-26(7,8)9)23(32)30(10)20(15(3)4)13-18(27-17(6)31)22-28-19(14-37-22)24(33)35-12-2/h14-16,18,20-21H,11-13H2,1-10H3,(H,27,31)(H,29,34)
InChIKeyYLTFQAWGBDPGNZ-UHFFFAOYSA-N
XLogP4.31
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 137361153) is ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)NC(C)=O)n1.
What is the InChIKey of ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YLTFQAWGBDPGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O6S/c1-11-16(5)21(29-25(34)36-26(7,8)9)23(32)30(10)20(15(3)4)13-18(27-17(6)31)22-28-19(14-37-22)24(33)35-12-2/h14-16,18,20-21H,11-13H2,1-10H3,(H,27,31)(H,29,34).
What are the key properties of ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-acetamido-4-methyl-3-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137361153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).