(4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C34H44F3N7O6S — CID 155534310

IUPAC(4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCNCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43N7O4S.C2HF3O2/c1-21(2)19-25(39-31(42)43-32(14-17-35-18-15-32)20-22-9-4-3-5-10-22)28(41)37-24(12-8-16-36-30(33)34)27(40)29-38-23-11-6-7-13-26(23)44-29;3-2(4,5)1(6)7/h3-7,9-11,13,21,24-25,35H,8,12,14-20H2,1-2H3,(H,37,41)(H,39,42)(H4,33,34,36);(H,6,7)/t24-,25-;/m0./s1
InChIKeyMBIXNDGDZZBCGB-DKIIUIKKSA-N
MW735.83 g/mol
LogP4.16
Rot. Bonds14

About (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

(4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 155534310) has the molecular formula C34H44F3N7O6S and a molecular weight of 735.83 g/mol. Its IUPAC name is (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID155534310
Molecular FormulaC34H44F3N7O6S
Molecular Weight735.83 g/mol
Exact Mass735.30
IUPAC Name(4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCNCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H43N7O4S.C2HF3O2/c1-21(2)19-25(39-31(42)43-32(14-17-35-18-15-32)20-22-9-4-3-5-10-22)28(41)37-24(12-8-16-36-30(33)34)27(40)29-38-23-11-6-7-13-26(23)44-29;3-2(4,5)1(6)7/h3-7,9-11,13,21,24-25,35H,8,12,14-20H2,1-2H3,(H,37,41)(H,39,42)(H4,33,34,36);(H,6,7)/t24-,25-;/m0./s1
InChIKeyMBIXNDGDZZBCGB-DKIIUIKKSA-N
XLogP4.16
TPSA211.12 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 155534310) is (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCNCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is MBIXNDGDZZBCGB-DKIIUIKKSA-N. The full InChI is InChI=1S/C32H43N7O4S.C2HF3O2/c1-21(2)19-25(39-31(42)43-32(14-17-35-18-15-32)20-22-9-4-3-5-10-22)28(41)37-24(12-8-16-36-30(33)34)27(40)29-38-23-11-6-7-13-26(23)44-29;3-2(4,5)1(6)7/h3-7,9-11,13,21,24-25,35H,8,12,14-20H2,1-2H3,(H,37,41)(H,39,42)(H4,33,34,36);(H,6,7)/t24-,25-;/m0./s1.
What are the key properties of (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
(4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 735.83 g/mol, XLogP of 4.16, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-4-yl) N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155534310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).