ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C18H26F3N5O6S — CID 59713238

IUPACethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C18H26F3N5O6S/c1-5-31-13(28)10-11(18(19,20)21)25-15(33-10)26-12(27)9(7-6-8-23-14(22)29)24-16(30)32-17(2,3)4/h9H,5-8H2,1-4H3,(H,24,30)(H3,22,23,29)(H,25,26,27)/t9-/m1/s1
InChIKeyNYHZMAOCABFWDF-SECBINFHSA-N
MW497.50 g/mol
LogP2.62
Rot. Bonds9

About ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 59713238) has the molecular formula C18H26F3N5O6S and a molecular weight of 497.50 g/mol. Its IUPAC name is ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID59713238
Molecular FormulaC18H26F3N5O6S
Molecular Weight497.50 g/mol
Exact Mass497.16
IUPAC Nameethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C18H26F3N5O6S/c1-5-31-13(28)10-11(18(19,20)21)25-15(33-10)26-12(27)9(7-6-8-23-14(22)29)24-16(30)32-17(2,3)4/h9H,5-8H2,1-4H3,(H,24,30)(H3,22,23,29)(H,25,26,27)/t9-/m1/s1
InChIKeyNYHZMAOCABFWDF-SECBINFHSA-N
XLogP2.62
TPSA161.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 59713238) is ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is NYHZMAOCABFWDF-SECBINFHSA-N. The full InChI is InChI=1S/C18H26F3N5O6S/c1-5-31-13(28)10-11(18(19,20)21)25-15(33-10)26-12(27)9(7-6-8-23-14(22)29)24-16(30)32-17(2,3)4/h9H,5-8H2,1-4H3,(H,24,30)(H3,22,23,29)(H,25,26,27)/t9-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59713238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).