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

C38H41N5O5 — CID 58316247

IUPACtert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1
InChIInChI=1S/C38H41N5O5/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/h4-6,9-10,13-18,22,24,31-32H,7-8,11-12,19-21,23H2,1-3H3,(H,39,41,46)/t31-,32-/m0/s1
InChIKeyKNRYABVCXCPKDP-ACHIHNKUSA-N
MW647.78 g/mol
LogP5.98
Rot. Bonds8

About tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-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 (PubChem CID 58316247) has the molecular formula C38H41N5O5 and a molecular weight of 647.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
PubChem CID58316247
Molecular FormulaC38H41N5O5
Molecular Weight647.78 g/mol
Exact Mass647.31
IUPAC Nametert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1
InChIInChI=1S/C38H41N5O5/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/h4-6,9-10,13-18,22,24,31-32H,7-8,11-12,19-21,23H2,1-3H3,(H,39,41,46)/t31-,32-/m0/s1
InChIKeyKNRYABVCXCPKDP-ACHIHNKUSA-N
XLogP5.98
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1.
What is the InChIKey of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is KNRYABVCXCPKDP-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H41N5O5/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/h4-6,9-10,13-18,22,24,31-32H,7-8,11-12,19-21,23H2,1-3H3,(H,39,41,46)/t31-,32-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-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 has a molecular weight of 647.78 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).