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

C33H54F3N5O9S — CID 159800403

IUPAC2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)O)cs1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C31H53N5O7S.C2HF3O2/c1-8-10-11-14-17-42-36(29(38)26(21(5)9-2)34-27(37)23-15-12-13-16-35(23)7)24(20(3)4)18-25(43-31(41)32-6)28-33-22(19-44-28)30(39)40;3-2(4,5)1(6)7/h19-21,23-26H,8-18H2,1-7H3,(H,32,41)(H,34,37)(H,39,40);(H,6,7)/t21-,23+,24+,25+,26-;/m0./s1
InChIKeyDEKKJSYTYWXKPJ-YDRPCFBZSA-N
MW753.88 g/mol
LogP5.64
Rot. Bonds18

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

2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 159800403) has the molecular formula C33H54F3N5O9S and a molecular weight of 753.88 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID159800403
Molecular FormulaC33H54F3N5O9S
Molecular Weight753.88 g/mol
Exact Mass753.36
IUPAC Name2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)O)cs1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C31H53N5O7S.C2HF3O2/c1-8-10-11-14-17-42-36(29(38)26(21(5)9-2)34-27(37)23-15-12-13-16-35(23)7)24(20(3)4)18-25(43-31(41)32-6)28-33-22(19-44-28)30(39)40;3-2(4,5)1(6)7/h19-21,23-26H,8-18H2,1-7H3,(H,32,41)(H,34,37)(H,39,40);(H,6,7)/t21-,23+,24+,25+,26-;/m0./s1
InChIKeyDEKKJSYTYWXKPJ-YDRPCFBZSA-N
XLogP5.64
TPSA187.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 55.64
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-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 159800403) is 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)O)cs1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DEKKJSYTYWXKPJ-YDRPCFBZSA-N. The full InChI is InChI=1S/C31H53N5O7S.C2HF3O2/c1-8-10-11-14-17-42-36(29(38)26(21(5)9-2)34-27(37)23-15-12-13-16-35(23)7)24(20(3)4)18-25(43-31(41)32-6)28-33-22(19-44-28)30(39)40;3-2(4,5)1(6)7/h19-21,23-26H,8-18H2,1-7H3,(H,32,41)(H,34,37)(H,39,40);(H,6,7)/t21-,23+,24+,25+,26-;/m0./s1.
What are the key properties of 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 753.88 g/mol, XLogP of 5.64, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159800403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).