(3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide

C28H34N4O3S — CID 121250294

IUPAC(3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H34N4O3S/c29-17-7-6-13-23(26(34)28-31-22-12-4-5-14-24(22)36-28)30-27(35)21-11-8-18-32(19-21)25(33)16-15-20-9-2-1-3-10-20/h1-5,9-10,12,14,21,23H,6-8,11,13,15-19,29H2,(H,30,35)/t21-,23-/m0/s1
InChIKeyLZIQKKGKSQRLJR-GMAHTHKFSA-N
MW506.67 g/mol
LogP3.96
Rot. Bonds11

About (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide

(3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide (PubChem CID 121250294) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
PubChem CID121250294
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name(3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H34N4O3S/c29-17-7-6-13-23(26(34)28-31-22-12-4-5-14-24(22)36-28)30-27(35)21-11-8-18-32(19-21)25(33)16-15-20-9-2-1-3-10-20/h1-5,9-10,12,14,21,23H,6-8,11,13,15-19,29H2,(H,30,35)/t21-,23-/m0/s1
InChIKeyLZIQKKGKSQRLJR-GMAHTHKFSA-N
XLogP3.96
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide (CID 121250294) is (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide is NCCCC[C@H](NC(=O)[C@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The InChIKey is LZIQKKGKSQRLJR-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H34N4O3S/c29-17-7-6-13-23(26(34)28-31-22-12-4-5-14-24(22)36-28)30-27(35)21-11-8-18-32(19-21)25(33)16-15-20-9-2-1-3-10-20/h1-5,9-10,12,14,21,23H,6-8,11,13,15-19,29H2,(H,30,35)/t21-,23-/m0/s1.
What are the key properties of (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
(3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 121250294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).