methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate

C26H32N4O4S — CID 168940144

IUPACmethyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate
SMILESC#CCNC(=O)CNC(=O)CN(SC)C1CCN(C(C(=O)OC)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H32N4O4S/c1-4-14-27-23(31)17-28-24(32)18-30(35-3)20-12-15-29(16-13-20)25(26(33)34-2)22-11-7-9-19-8-5-6-10-21(19)22/h1,5-11,20,25H,12-18H2,2-3H3,(H,27,31)(H,28,32)
InChIKeyWJTUSERDNUETOA-UHFFFAOYSA-N
MW496.63 g/mol
LogP1.96
Rot. Bonds10

About methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate

methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate (PubChem CID 168940144) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate
PubChem CID168940144
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Namemethyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate
SMILESC#CCNC(=O)CNC(=O)CN(SC)C1CCN(C(C(=O)OC)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H32N4O4S/c1-4-14-27-23(31)17-28-24(32)18-30(35-3)20-12-15-29(16-13-20)25(26(33)34-2)22-11-7-9-19-8-5-6-10-21(19)22/h1,5-11,20,25H,12-18H2,2-3H3,(H,27,31)(H,28,32)
InChIKeyWJTUSERDNUETOA-UHFFFAOYSA-N
XLogP1.96
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
CID 168939988
2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168940159
2-[[2-[cyclopropylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168940000
N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide
CID 168939846
2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
CID 168940115
2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939989
methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
CID 168939965
2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939979
N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide
CID 168940078
methyl 2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetate
CID 168939839
2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939991
2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939840

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate?
The IUPAC name of methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate (CID 168940144) is methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate.
What is the SMILES notation for methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate?
The canonical SMILES for methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate is C#CCNC(=O)CNC(=O)CN(SC)C1CCN(C(C(=O)OC)c2cccc3ccccc23)CC1.
What is the InChIKey of methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate?
The InChIKey is WJTUSERDNUETOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-4-14-27-23(31)17-28-24(32)18-30(35-3)20-12-15-29(16-13-20)25(26(33)34-2)22-11-7-9-19-8-5-6-10-21(19)22/h1,5-11,20,25H,12-18H2,2-3H3,(H,27,31)(H,28,32).
What are the key properties of methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate?
methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate has a molecular weight of 496.63 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate is sourced from PubChem (CID 168940144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).