tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid

C77H85N9O11 — CID 159888418

IUPACtert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)C4CCCC4)nc3)ccc2n1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1.O=C(O)Cc1ccccc1
InChIInChI=1S/C38H41N5O5.C31H36N4O4.C8H8O2/c1-38(2,3)48-37(47)43-20-7-11-31(43)33(44)23-29-16-13-27-22-26(14-17-30(27)40-29)28-15-18-34(39-24-28)41-36(46)32-12-8-19-42(32)35(45)21-25-9-5-4-6-10-25;1-31(2,3)39-30(38)35-16-6-9-26(35)27(36)18-24-13-10-22-17-21(11-14-25(22)33-24)23-12-15-28(32-19-23)34-29(37)20-7-4-5-8-20;9-8(10)6-7-4-2-1-3-5-7/h4-6,9-10,13-18,22,24,31-32H,7-8,11-12,19-21,23H2,1-3H3,(H,39,41,46);10-15,17,19-20,26H,4-9,16,18H2,1-3H3,(H,32,34,37);1-5H,6H2,(H,9,10)/t31-,32-;26-;/m00./s1
InChIKeyNUKWJMYOSVFKGI-NXAGTOFPSA-N
MW1312.58 g/mol
LogP13.23
Rot. Bonds16

About tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid

tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid (PubChem CID 159888418) has the molecular formula C77H85N9O11 and a molecular weight of 1312.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid
PubChem CID159888418
Molecular FormulaC77H85N9O11
Molecular Weight1312.58 g/mol
Exact Mass1311.64
IUPAC Nametert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)C4CCCC4)nc3)ccc2n1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1.O=C(O)Cc1ccccc1
InChIInChI=1S/C38H41N5O5.C31H36N4O4.C8H8O2/c1-38(2,3)48-37(47)43-20-7-11-31(43)33(44)23-29-16-13-27-22-26(14-17-30(27)40-29)28-15-18-34(39-24-28)41-36(46)32-12-8-19-42(32)35(45)21-25-9-5-4-6-10-25;1-31(2,3)39-30(38)35-16-6-9-26(35)27(36)18-24-13-10-22-17-21(11-14-25(22)33-24)23-12-15-28(32-19-23)34-29(37)20-7-4-5-8-20;9-8(10)6-7-4-2-1-3-5-7/h4-6,9-10,13-18,22,24,31-32H,7-8,11-12,19-21,23H2,1-3H3,(H,39,41,46);10-15,17,19-20,26H,4-9,16,18H2,1-3H3,(H,32,34,37);1-5H,6H2,(H,9,10)/t31-,32-;26-;/m00./s1
InChIKeyNUKWJMYOSVFKGI-NXAGTOFPSA-N
XLogP13.23
TPSA260.59 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.58
LogP ≤ 513.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid with MolForge

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Related Compounds

(2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide
CID 53258273
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58315816
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58315996
tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
CID 58315998
(2S)-N-[5-[2-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]quinolin-6-yl]-2-pyridinyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58316023
tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
CID 58316048
methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58316079
tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
CID 58316247
tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
CID 58316260
tert-butyl (2S)-2-[[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68323923
tert-butyl (2S)-2-[[5-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68323947
benzyl (2S)-2-[[5-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68329389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid?
The IUPAC name of tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid (CID 159888418) is tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid?
The canonical SMILES for tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)C4CCCC4)nc3)ccc2n1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1.O=C(O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid?
The InChIKey is NUKWJMYOSVFKGI-NXAGTOFPSA-N. The full InChI is InChI=1S/C38H41N5O5.C31H36N4O4.C8H8O2/c1-38(2,3)48-37(47)43-20-7-11-31(43)33(44)23-29-16-13-27-22-26(14-17-30(27)40-29)28-15-18-34(39-24-28)41-36(46)32-12-8-19-42(32)35(45)21-25-9-5-4-6-10-25;1-31(2,3)39-30(38)35-16-6-9-26(35)27(36)18-24-13-10-22-17-21(11-14-25(22)33-24)23-12-15-28(32-19-23)34-29(37)20-7-4-5-8-20;9-8(10)6-7-4-2-1-3-5-7/h4-6,9-10,13-18,22,24,31-32H,7-8,11-12,19-21,23H2,1-3H3,(H,39,41,46);10-15,17,19-20,26H,4-9,16,18H2,1-3H3,(H,32,34,37);1-5H,6H2,(H,9,10)/t31-,32-;26-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid?
tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid has a molecular weight of 1312.58 g/mol, XLogP of 13.23, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate;2-phenylacetic acid is sourced from PubChem (CID 159888418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).