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

C30H37N5O5S — CID 58678786

IUPACethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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)C3CCOCC3)n2)c2ccccc2n1
InChIInChI=1S/C30H37N5O5S/c1-4-40-30(38)23-16-21(20-8-5-6-9-22(20)32-23)24-17-41-28(33-24)25-10-7-13-35(25)29(37)26(19-11-14-39-15-12-19)34-27(36)18(2)31-3/h5-6,8-9,16-19,25-26,31H,4,7,10-15H2,1-3H3,(H,34,36)/t18-,25-,26-/m0/s1
InChIKeyRXJQHIHJDWSXMW-ATANMQQVSA-N
MW579.72 g/mol
LogP3.72
Rot. Bonds9

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

ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate (PubChem CID 58678786) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate
PubChem CID58678786
Molecular FormulaC30H37N5O5S
Molecular Weight579.72 g/mol
Exact Mass579.25
IUPAC Nameethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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)C3CCOCC3)n2)c2ccccc2n1
InChIInChI=1S/C30H37N5O5S/c1-4-40-30(38)23-16-21(20-8-5-6-9-22(20)32-23)24-17-41-28(33-24)25-10-7-13-35(25)29(37)26(19-11-14-39-15-12-19)34-27(36)18(2)31-3/h5-6,8-9,16-19,25-26,31H,4,7,10-15H2,1-3H3,(H,34,36)/t18-,25-,26-/m0/s1
InChIKeyRXJQHIHJDWSXMW-ATANMQQVSA-N
XLogP3.72
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate (CID 58678786) is ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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)C3CCOCC3)n2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
The InChIKey is RXJQHIHJDWSXMW-ATANMQQVSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-4-40-30(38)23-16-21(20-8-5-6-9-22(20)32-23)24-17-41-28(33-24)25-10-7-13-35(25)29(37)26(19-11-14-39-15-12-19)34-27(36)18(2)31-3/h5-6,8-9,16-19,25-26,31H,4,7,10-15H2,1-3H3,(H,34,36)/t18-,25-,26-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate has a molecular weight of 579.72 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate is sourced from PubChem (CID 58678786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).