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

C35H45N5O7S — CID 58678612

IUPACethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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)N(C)C(=O)OC(C)(C)C)C3CCOCC3)n2)c2ccccc2n1
InChIInChI=1S/C35H45N5O7S/c1-7-46-33(43)26-19-24(23-11-8-9-12-25(23)36-26)27-20-48-31(37-27)28-13-10-16-40(28)32(42)29(22-14-17-45-18-15-22)38-30(41)21(2)39(6)34(44)47-35(3,4)5/h8-9,11-12,19-22,28-29H,7,10,13-18H2,1-6H3,(H,38,41)/t21-,28-,29-/m0/s1
InChIKeyBDNIRKISNVXRNO-IZKCBNJNSA-N
MW679.84 g/mol
LogP5.37
Rot. Bonds9

About ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate (PubChem CID 58678612) has the molecular formula C35H45N5O7S and a molecular weight of 679.84 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate
PubChem CID58678612
Molecular FormulaC35H45N5O7S
Molecular Weight679.84 g/mol
Exact Mass679.30
IUPAC Nameethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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)N(C)C(=O)OC(C)(C)C)C3CCOCC3)n2)c2ccccc2n1
InChIInChI=1S/C35H45N5O7S/c1-7-46-33(43)26-19-24(23-11-8-9-12-25(23)36-26)27-20-48-31(37-27)28-13-10-16-40(28)32(42)29(22-14-17-45-18-15-22)38-30(41)21(2)39(6)34(44)47-35(3,4)5/h8-9,11-12,19-22,28-29H,7,10,13-18H2,1-6H3,(H,38,41)/t21-,28-,29-/m0/s1
InChIKeyBDNIRKISNVXRNO-IZKCBNJNSA-N
XLogP5.37
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate (CID 58678612) is ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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)N(C)C(=O)OC(C)(C)C)C3CCOCC3)n2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate?
The InChIKey is BDNIRKISNVXRNO-IZKCBNJNSA-N. The full InChI is InChI=1S/C35H45N5O7S/c1-7-46-33(43)26-19-24(23-11-8-9-12-25(23)36-26)27-20-48-31(37-27)28-13-10-16-40(28)32(42)29(22-14-17-45-18-15-22)38-30(41)21(2)39(6)34(44)47-35(3,4)5/h8-9,11-12,19-22,28-29H,7,10,13-18H2,1-6H3,(H,38,41)/t21-,28-,29-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate has a molecular weight of 679.84 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]quinoline-2-carboxylate is sourced from PubChem (CID 58678612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).