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;4-[2-[(2S)-1-[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

C68H86N10O14S2 — CID 157157636

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;4-[2-[(2S)-1-[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
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.C[C@@H](C(=O)NC(C(=O)N1CCC[C@H]1c1nc(-c2cc(C(=O)O)nc3ccccc23)cs1)C1CCOCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H45N5O7S.C33H41N5O7S/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;1-19(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/h8-9,11-12,19-22,28-29H,7,10,13-18H2,1-6H3,(H,38,41);6-7,9-10,17-20,26-27H,8,11-16H2,1-5H3,(H,36,39)(H,41,42)/t21-,28-,29-;19-,26-,27?/m00/s1
InChIKeyALZQYEAWGSXHBU-ILXSFCICSA-N
MW1331.63 g/mol
LogP10.25
Rot. Bonds17

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;4-[2-[(2S)-1-[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

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;4-[2-[(2S)-1-[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 157157636) has the molecular formula C68H86N10O14S2 and a molecular weight of 1331.63 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;4-[2-[(2S)-1-[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 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;4-[2-[(2S)-1-[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 CID157157636
Molecular FormulaC68H86N10O14S2
Molecular Weight1331.63 g/mol
Exact Mass1330.58
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;4-[2-[(2S)-1-[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
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.C[C@@H](C(=O)NC(C(=O)N1CCC[C@H]1c1nc(-c2cc(C(=O)O)nc3ccccc23)cs1)C1CCOCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H45N5O7S.C33H41N5O7S/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;1-19(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/h8-9,11-12,19-22,28-29H,7,10,13-18H2,1-6H3,(H,38,41);6-7,9-10,17-20,26-27H,8,11-16H2,1-5H3,(H,36,39)(H,41,42)/t21-,28-,29-;19-,26-,27?/m00/s1
InChIKeyALZQYEAWGSXHBU-ILXSFCICSA-N
XLogP10.25
TPSA291.52 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.63
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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;4-[2-[(2S)-1-[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 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;4-[2-[(2S)-1-[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 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;4-[2-[(2S)-1-[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 157157636) 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;4-[2-[(2S)-1-[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 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;4-[2-[(2S)-1-[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 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;4-[2-[(2S)-1-[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 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.C[C@@H](C(=O)NC(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 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;4-[2-[(2S)-1-[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 ALZQYEAWGSXHBU-ILXSFCICSA-N. The full InChI is InChI=1S/C35H45N5O7S.C33H41N5O7S/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;1-19(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/h8-9,11-12,19-22,28-29H,7,10,13-18H2,1-6H3,(H,38,41);6-7,9-10,17-20,26-27H,8,11-16H2,1-5H3,(H,36,39)(H,41,42)/t21-,28-,29-;19-,26-,27?/m00/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;4-[2-[(2S)-1-[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?
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;4-[2-[(2S)-1-[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 1331.63 g/mol, XLogP of 10.25, 17 rotatable bonds, 3 hydrogen bond donors, and 19 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;4-[2-[(2S)-1-[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 157157636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).