2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C38H64F3N5O9S — CID 175163558

IUPAC2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCNC(=O)OC(CC(C(C)C)N(OCCCCCC)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)c1nc(C(=O)O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H63N5O7S.C2HF3O2/c1-8-11-13-16-20-37-36(46)48-30(33-38-27(24-49-33)35(44)45)23-29(25(4)5)41(47-22-18-14-12-9-2)34(43)31(26(6)10-3)39-32(42)28-19-15-17-21-40(28)7;3-2(4,5)1(6)7/h24-26,28-31H,8-23H2,1-7H3,(H,37,46)(H,39,42)(H,44,45);(H,6,7)/t26?,28-,29?,30?,31?;/m1./s1
InChIKeyRAFNEIBROVMRAJ-QVEVFTKXSA-N
MW824.02 g/mol
LogP7.59
Rot. Bonds23

About 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175163558) has the molecular formula C38H64F3N5O9S and a molecular weight of 824.02 g/mol. Its IUPAC name is 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175163558
Molecular FormulaC38H64F3N5O9S
Molecular Weight824.02 g/mol
Exact Mass823.44
IUPAC Name2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCNC(=O)OC(CC(C(C)C)N(OCCCCCC)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)c1nc(C(=O)O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H63N5O7S.C2HF3O2/c1-8-11-13-16-20-37-36(46)48-30(33-38-27(24-49-33)35(44)45)23-29(25(4)5)41(47-22-18-14-12-9-2)34(43)31(26(6)10-3)39-32(42)28-19-15-17-21-40(28)7;3-2(4,5)1(6)7/h24-26,28-31H,8-23H2,1-7H3,(H,37,46)(H,39,42)(H,44,45);(H,6,7)/t26?,28-,29?,30?,31?;/m1./s1
InChIKeyRAFNEIBROVMRAJ-QVEVFTKXSA-N
XLogP7.59
TPSA187.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.02
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175163558) is 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCCCNC(=O)OC(CC(C(C)C)N(OCCCCCC)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)c1nc(C(=O)O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RAFNEIBROVMRAJ-QVEVFTKXSA-N. The full InChI is InChI=1S/C36H63N5O7S.C2HF3O2/c1-8-11-13-16-20-37-36(46)48-30(33-38-27(24-49-33)35(44)45)23-29(25(4)5)41(47-22-18-14-12-9-2)34(43)31(26(6)10-3)39-32(42)28-19-15-17-21-40(28)7;3-2(4,5)1(6)7/h24-26,28-31H,8-23H2,1-7H3,(H,37,46)(H,39,42)(H,44,45);(H,6,7)/t26?,28-,29?,30?,31?;/m1./s1.
What are the key properties of 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 824.02 g/mol, XLogP of 7.59, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175163558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).