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-carboxylic acid

C33H41N5O7S — CID 58015176

IUPAC4-[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-carboxylic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(=O)O)nc3ccccc23)cs1)C1CCOCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N5O7S/c1-19(37(5)32(43)45-33(2,3)4)28(39)36-27(20-12-15-44-16-13-20)30(40)38-14-8-11-26(38)29-35-25(18-46-29)22-17-24(31(41)42)34-23-10-7-6-9-21(22)23/h6-7,9-10,17-20,26-27H,8,11-16H2,1-5H3,(H,36,39)(H,41,42)/t19-,26-,27-/m0/s1
InChIKeyPIRWXBNCWCVNSW-DOYMOWJKSA-N
MW651.79 g/mol
LogP4.89
Rot. Bonds8

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 58015176) has the molecular formula C33H41N5O7S and a molecular weight of 651.79 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name4-[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-carboxylic acid
PubChem CID58015176
Molecular FormulaC33H41N5O7S
Molecular Weight651.79 g/mol
Exact Mass651.27
IUPAC Name4-[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-carboxylic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(=O)O)nc3ccccc23)cs1)C1CCOCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N5O7S/c1-19(37(5)32(43)45-33(2,3)4)28(39)36-27(20-12-15-44-16-13-20)30(40)38-14-8-11-26(38)29-35-25(18-46-29)22-17-24(31(41)42)34-23-10-7-6-9-21(22)23/h6-7,9-10,17-20,26-27H,8,11-16H2,1-5H3,(H,36,39)(H,41,42)/t19-,26-,27-/m0/s1
InChIKeyPIRWXBNCWCVNSW-DOYMOWJKSA-N
XLogP4.89
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 58015176) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(=O)O)nc3ccccc23)cs1)C1CCOCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is PIRWXBNCWCVNSW-DOYMOWJKSA-N. The full InChI is InChI=1S/C33H41N5O7S/c1-19(37(5)32(43)45-33(2,3)4)28(39)36-27(20-12-15-44-16-13-20)30(40)38-14-8-11-26(38)29-35-25(18-46-29)22-17-24(31(41)42)34-23-10-7-6-9-21(22)23/h6-7,9-10,17-20,26-27H,8,11-16H2,1-5H3,(H,36,39)(H,41,42)/t19-,26-,27-/m0/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 651.79 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 58015176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).