[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate

C27H36N2O3S — CID 59641783

IUPAC[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate
SMILESCCCC(=O)[C@H](CS)NOC(=O)CCN1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H36N2O3S/c1-2-9-25(30)24(20-33)28-32-26(31)16-19-29-17-14-23(15-18-29)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,23-24,27-28,33H,2,9,14-20H2,1H3/t24-/m0/s1
InChIKeyVMBSDLWWTYCWOB-DEOSSOPVSA-N
MW468.66 g/mol
LogP4.64
Rot. Bonds12

About [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate

[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate (PubChem CID 59641783) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate.

Molecular Properties

Compound Name[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate
PubChem CID59641783
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Name[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate
SMILESCCCC(=O)[C@H](CS)NOC(=O)CCN1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H36N2O3S/c1-2-9-25(30)24(20-33)28-32-26(31)16-19-29-17-14-23(15-18-29)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,23-24,27-28,33H,2,9,14-20H2,1H3/t24-/m0/s1
InChIKeyVMBSDLWWTYCWOB-DEOSSOPVSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]propanoate
CID 59641788
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
tert-butyl 3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoate
CID 110903431
2-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 59104361
N-[4-[(4-benzhydrylpiperidin-1-yl)methyl]phenyl]acetamide
CID 21424837
4-(4-benzhydrylpiperidin-1-yl)butan-1-amine
CID 21192630
2-[2-[2-(4-benzhydrylpiperidin-1-yl)ethylamino]-2-oxoethoxy]acetic acid;hydrobromide
CID 20558882
4-(4-benzhydrylpiperidin-1-yl)-1-phenylbutan-1-ol
CID 19937449
3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoic acid
CID 119134519
propan-2-yl 3-(4-benzoylpiperidin-1-yl)propanoate
CID 56807214
4-benzhydryl-1-[(3-methyl-5-phenylfuran-2-yl)methyl]piperidine;dihydrochloride
CID 19430391
4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate
CID 139808124

Frequently Asked Questions

What is the IUPAC name of [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate?
The IUPAC name of [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate (CID 59641783) is [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate.
What is the SMILES notation for [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate?
The canonical SMILES for [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate is CCCC(=O)[C@H](CS)NOC(=O)CCN1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate?
The InChIKey is VMBSDLWWTYCWOB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-2-9-25(30)24(20-33)28-32-26(31)16-19-29-17-14-23(15-18-29)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,23-24,27-28,33H,2,9,14-20H2,1H3/t24-/m0/s1.
What are the key properties of [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate?
[[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate has a molecular weight of 468.66 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-3-oxo-1-sulfanylhexan-2-yl]amino] 3-(4-benzhydrylpiperidin-1-yl)propanoate is sourced from PubChem (CID 59641783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).