ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate

C26H34N4O8S — CID 167508984

IUPACethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)CNC(=O)CC(=O)C2(NC(=O)/C=C3\CC[C@H](C)N3C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C26H34N4O8S/c1-6-37-23(35)22-28-17(14-39-22)18(31)13-27-20(33)12-19(32)26(9-10-26)29-21(34)11-16-8-7-15(2)30(16)24(36)38-25(3,4)5/h11,14-15H,6-10,12-13H2,1-5H3,(H,27,33)(H,29,34)/b16-11+/t15-/m0/s1
InChIKeyKCYPQYBHHDAWHV-KFXIKWRMSA-N
MW562.65 g/mol
LogP2.53
Rot. Bonds10

About ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate

ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate (PubChem CID 167508984) has the molecular formula C26H34N4O8S and a molecular weight of 562.65 g/mol. Its IUPAC name is ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate
PubChem CID167508984
Molecular FormulaC26H34N4O8S
Molecular Weight562.65 g/mol
Exact Mass562.21
IUPAC Nameethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)CNC(=O)CC(=O)C2(NC(=O)/C=C3\CC[C@H](C)N3C(=O)OC(C)(C)C)CC2)cs1
InChIInChI=1S/C26H34N4O8S/c1-6-37-23(35)22-28-17(14-39-22)18(31)13-27-20(33)12-19(32)26(9-10-26)29-21(34)11-16-8-7-15(2)30(16)24(36)38-25(3,4)5/h11,14-15H,6-10,12-13H2,1-5H3,(H,27,33)(H,29,34)/b16-11+/t15-/m0/s1
InChIKeyKCYPQYBHHDAWHV-KFXIKWRMSA-N
XLogP2.53
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate (CID 167508984) is ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)CNC(=O)CC(=O)C2(NC(=O)/C=C3\CC[C@H](C)N3C(=O)OC(C)(C)C)CC2)cs1.
What is the InChIKey of ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate?
The InChIKey is KCYPQYBHHDAWHV-KFXIKWRMSA-N. The full InChI is InChI=1S/C26H34N4O8S/c1-6-37-23(35)22-28-17(14-39-22)18(31)13-27-20(33)12-19(32)26(9-10-26)29-21(34)11-16-8-7-15(2)30(16)24(36)38-25(3,4)5/h11,14-15H,6-10,12-13H2,1-5H3,(H,27,33)(H,29,34)/b16-11+/t15-/m0/s1.
What are the key properties of ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 167508984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).