ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate

C31H39N5O4S — CID 58678625

IUPACethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)n2)c2ccccc2n1
InChIInChI=1S/C31H39N5O4S/c1-4-40-31(39)24-17-22(21-13-8-9-14-23(21)33-24)25-18-41-29(34-25)26-15-10-16-36(26)30(38)27(20-11-6-5-7-12-20)35-28(37)19(2)32-3/h8-9,13-14,17-20,26-27,32H,4-7,10-12,15-16H2,1-3H3,(H,35,37)/t19-,26-,27-/m0/s1
InChIKeyRSFNIJOWUQOAGO-DOYMOWJKSA-N
MW577.75 g/mol
LogP4.87
Rot. Bonds9

About ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate

ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate (PubChem CID 58678625) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate
PubChem CID58678625
Molecular FormulaC31H39N5O4S
Molecular Weight577.75 g/mol
Exact Mass577.27
IUPAC Nameethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)n2)c2ccccc2n1
InChIInChI=1S/C31H39N5O4S/c1-4-40-31(39)24-17-22(21-13-8-9-14-23(21)33-24)25-18-41-29(34-25)26-15-10-16-36(26)30(38)27(20-11-6-5-7-12-20)35-28(37)19(2)32-3/h8-9,13-14,17-20,26-27,32H,4-7,10-12,15-16H2,1-3H3,(H,35,37)/t19-,26-,27-/m0/s1
InChIKeyRSFNIJOWUQOAGO-DOYMOWJKSA-N
XLogP4.87
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate (CID 58678625) is ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate is CCOC(=O)c1cc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)n2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
The InChIKey is RSFNIJOWUQOAGO-DOYMOWJKSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-4-40-31(39)24-17-22(21-13-8-9-14-23(21)33-24)25-18-41-29(34-25)26-15-10-16-36(26)30(38)27(20-11-6-5-7-12-20)35-28(37)19(2)32-3/h8-9,13-14,17-20,26-27,32H,4-7,10-12,15-16H2,1-3H3,(H,35,37)/t19-,26-,27-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate has a molecular weight of 577.75 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate is sourced from PubChem (CID 58678625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).