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

C19H30F3N5O6S — CID 143098158

IUPACethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCOC(=O)c1cnc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H27N5O6S.C2H3F3/c1-5-27-13(24)11-9-20-15(29-11)22-12(23)10(7-6-8-19-14(18)25)21-16(26)28-17(2,3)4;1-2(3,4)5/h9-10H,5-8H2,1-4H3,(H,21,26)(H3,18,19,25)(H,20,22,23);1H3/t10-;/m1./s1
InChIKeyNOOHQRILJMTOGQ-HNCPQSOCSA-N
MW513.54 g/mol
LogP3.17
Rot. Bonds9

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

ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane (PubChem CID 143098158) has the molecular formula C19H30F3N5O6S and a molecular weight of 513.54 g/mol. Its IUPAC name is ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane
PubChem CID143098158
Molecular FormulaC19H30F3N5O6S
Molecular Weight513.54 g/mol
Exact Mass513.19
IUPAC Nameethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCOC(=O)c1cnc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H27N5O6S.C2H3F3/c1-5-27-13(24)11-9-20-15(29-11)22-12(23)10(7-6-8-19-14(18)25)21-16(26)28-17(2,3)4;1-2(3,4)5/h9-10H,5-8H2,1-4H3,(H,21,26)(H3,18,19,25)(H,20,22,23);1H3/t10-;/m1./s1
InChIKeyNOOHQRILJMTOGQ-HNCPQSOCSA-N
XLogP3.17
TPSA161.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane with MolForge

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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]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane?
The IUPAC name of ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane (CID 143098158) is ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane.
What is the SMILES notation for ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane?
The canonical SMILES for ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane is CC(F)(F)F.CCOC(=O)c1cnc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)OC(C)(C)C)s1.
What is the InChIKey of ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane?
The InChIKey is NOOHQRILJMTOGQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H27N5O6S.C2H3F3/c1-5-27-13(24)11-9-20-15(29-11)22-12(23)10(7-6-8-19-14(18)25)21-16(26)28-17(2,3)4;1-2(3,4)5/h9-10H,5-8H2,1-4H3,(H,21,26)(H3,18,19,25)(H,20,22,23);1H3/t10-;/m1./s1.
What are the key properties of ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane?
ethyl 2-[[(2R)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane has a molecular weight of 513.54 g/mol, XLogP of 3.17, 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]-1,3-thiazole-5-carboxylate;1,1,1-trifluoroethane is sourced from PubChem (CID 143098158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).