ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate

About ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate (PubChem CID 18598639) has the molecular formula C26H38N2O8S and a molecular weight of 538.66 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name	ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate
PubChem CID	18598639
Molecular Formula	C26H38N2O8S
Molecular Weight	538.66 g/mol
Exact Mass	538.23
IUPAC Name	ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate
SMILES	CCOC(=O)CC[C@H](NC(CCCC(=O)c1cccs1)C(=O)OCC)C(=O)N1CCC[C@H]1C(=O)OCC
InChI	InChI=1S/C26H38N2O8S/c1-4-34-23(30)15-14-18(24(31)28-16-8-11-20(28)26(33)36-6-3)27-19(25(32)35-5-2)10-7-12-21(29)22-13-9-17-37-22/h9,13,17-20,27H,4-8,10-12,14-16H2,1-3H3/t18-,19?,20-/m0/s1
InChIKey	ZTPJMJUIBIVVBU-WMEOFMBSSA-N
XLogP	2.89
TPSA	128.31 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	16
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate (CID 18598639) is ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate is CCOC(=O)CC[C@H](NC(CCCC(=O)c1cccs1)C(=O)OCC)C(=O)N1CCC[C@H]1C(=O)OCC.

What is the InChIKey of ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate?

The InChIKey is ZTPJMJUIBIVVBU-WMEOFMBSSA-N. The full InChI is InChI=1S/C26H38N2O8S/c1-4-34-23(30)15-14-18(24(31)28-16-8-11-20(28)26(33)36-6-3)27-19(25(32)35-5-2)10-7-12-21(29)22-13-9-17-37-22/h9,13,17-20,27H,4-8,10-12,14-16H2,1-3H3/t18-,19?,20-/m0/s1.

What are the key properties of ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate?

ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 538.66 g/mol, XLogP of 2.89, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 18598639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).