ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate

C24H30N2O5S — CID 11554350

IUPACethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C24H30N2O5S/c1-4-31-24(29)20(14-32)25-22(27)21-6-5-11-26(21)23(28)15(2)16-7-8-18-13-19(30-3)10-9-17(18)12-16/h7-10,12-13,15,20-21,32H,4-6,11,14H2,1-3H3,(H,25,27)
InChIKeyNBKGUYRPVXYOPF-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.92
Rot. Bonds8

About ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate

ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 11554350) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID11554350
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Nameethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C24H30N2O5S/c1-4-31-24(29)20(14-32)25-22(27)21-6-5-11-26(21)23(28)15(2)16-7-8-18-13-19(30-3)10-9-17(18)12-16/h7-10,12-13,15,20-21,32H,4-6,11,14H2,1-3H3,(H,25,27)
InChIKeyNBKGUYRPVXYOPF-UHFFFAOYSA-N
XLogP2.92
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate (CID 11554350) is ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is NBKGUYRPVXYOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-4-31-24(29)20(14-32)25-22(27)21-6-5-11-26(21)23(28)15(2)16-7-8-18-13-19(30-3)10-9-17(18)12-16/h7-10,12-13,15,20-21,32H,4-6,11,14H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate?
ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 458.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 11554350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).