benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate

C36H40N4O5S — CID 121250165

IUPACbenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C36H40N4O5S/c41-32(21-20-26-12-3-1-4-13-26)40-23-11-16-28(24-40)34(43)38-30(33(42)35-39-29-17-7-8-19-31(29)46-35)18-9-10-22-37-36(44)45-25-27-14-5-2-6-15-27/h1-8,12-15,17,19,28,30H,9-11,16,18,20-25H2,(H,37,44)(H,38,43)/t28-,30+/m1/s1
InChIKeyXXOXJHUNNXSUMP-DGPALRBDSA-N
MW640.81 g/mol
LogP5.93
Rot. Bonds14

About benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate

benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate (PubChem CID 121250165) has the molecular formula C36H40N4O5S and a molecular weight of 640.81 g/mol. Its IUPAC name is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate
PubChem CID121250165
Molecular FormulaC36H40N4O5S
Molecular Weight640.81 g/mol
Exact Mass640.27
IUPAC Namebenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C36H40N4O5S/c41-32(21-20-26-12-3-1-4-13-26)40-23-11-16-28(24-40)34(43)38-30(33(42)35-39-29-17-7-8-19-31(29)46-35)18-9-10-22-37-36(44)45-25-27-14-5-2-6-15-27/h1-8,12-15,17,19,28,30H,9-11,16,18,20-25H2,(H,37,44)(H,38,43)/t28-,30+/m1/s1
InChIKeyXXOXJHUNNXSUMP-DGPALRBDSA-N
XLogP5.93
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 174987965
(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262767
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate
CID 121250310
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride
CID 175030944
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 121250233
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154956702
N-(5-aminopentyl)-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967018
benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 11605650
[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
CID 121250154
(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate (CID 121250165) is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate is O=C(NCCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate?
The InChIKey is XXOXJHUNNXSUMP-DGPALRBDSA-N. The full InChI is InChI=1S/C36H40N4O5S/c41-32(21-20-26-12-3-1-4-13-26)40-23-11-16-28(24-40)34(43)38-30(33(42)35-39-29-17-7-8-19-31(29)46-35)18-9-10-22-37-36(44)45-25-27-14-5-2-6-15-27/h1-8,12-15,17,19,28,30H,9-11,16,18,20-25H2,(H,37,44)(H,38,43)/t28-,30+/m1/s1.
What are the key properties of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate?
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate has a molecular weight of 640.81 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 121250165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).