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

C25H30N4O4S — CID 168939988

IUPAC2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
SMILESC#CCNC(=O)CNC(=O)CN(SC)C1CCN(C(C(=O)O)c2cccc3ccccc23)CC1
InChIInChI=1S/C25H30N4O4S/c1-3-13-26-22(30)16-27-23(31)17-29(34-2)19-11-14-28(15-12-19)24(25(32)33)21-10-6-8-18-7-4-5-9-20(18)21/h1,4-10,19,24H,11-17H2,2H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyJJDXRHAZVUYDDL-UHFFFAOYSA-N
MW482.61 g/mol
LogP1.88
Rot. Bonds10

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

2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid (PubChem CID 168939988) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
PubChem CID168939988
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
SMILESC#CCNC(=O)CNC(=O)CN(SC)C1CCN(C(C(=O)O)c2cccc3ccccc23)CC1
InChIInChI=1S/C25H30N4O4S/c1-3-13-26-22(30)16-27-23(31)17-29(34-2)19-11-14-28(15-12-19)24(25(32)33)21-10-6-8-18-7-4-5-9-20(18)21/h1,4-10,19,24H,11-17H2,2H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyJJDXRHAZVUYDDL-UHFFFAOYSA-N
XLogP1.88
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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
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-[[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-[[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
2-naphthalen-1-yl-2-pyrrolidin-1-ylacetic acid
CID 43803532
N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide
CID 168940078
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 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid?
The IUPAC name of 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) is 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid is C#CCNC(=O)CNC(=O)CN(SC)C1CCN(C(C(=O)O)c2cccc3ccccc23)CC1.
What is the InChIKey of 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid?
The InChIKey is JJDXRHAZVUYDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-3-13-26-22(30)16-27-23(31)17-29(34-2)19-11-14-28(15-12-19)24(25(32)33)21-10-6-8-18-7-4-5-9-20(18)21/h1,4-10,19,24H,11-17H2,2H3,(H,26,30)(H,27,31)(H,32,33).
What are the key properties of 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid?
2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid has a molecular weight of 482.61 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 168939988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).