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

C38H41N5O6 — CID 58316260

IUPACtert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-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)OCc4ccccc4)nc3)ccc2n1
InChIInChI=1S/C38H41N5O6/c1-38(2,3)49-37(47)42-19-7-11-31(42)33(44)22-29-16-13-27-21-26(14-17-30(27)40-29)28-15-18-34(39-23-28)41-35(45)32-12-8-20-43(32)36(46)48-24-25-9-5-4-6-10-25/h4-6,9-10,13-18,21,23,31-32H,7-8,11-12,19-20,22,24H2,1-3H3,(H,39,41,45)/t31-,32-/m0/s1
InChIKeySHUKYMHWIDDDIS-ACHIHNKUSA-N
MW663.78 g/mol
LogP6.55
Rot. Bonds8

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

tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 58316260) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
PubChem CID58316260
Molecular FormulaC38H41N5O6
Molecular Weight663.78 g/mol
Exact Mass663.31
IUPAC Nametert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-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)OCc4ccccc4)nc3)ccc2n1
InChIInChI=1S/C38H41N5O6/c1-38(2,3)49-37(47)42-19-7-11-31(42)33(44)22-29-16-13-27-21-26(14-17-30(27)40-29)28-15-18-34(39-23-28)41-35(45)32-12-8-20-43(32)36(46)48-24-25-9-5-4-6-10-25/h4-6,9-10,13-18,21,23,31-32H,7-8,11-12,19-20,22,24H2,1-3H3,(H,39,41,45)/t31-,32-/m0/s1
InChIKeySHUKYMHWIDDDIS-ACHIHNKUSA-N
XLogP6.55
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-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-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate (CID 58316260) is tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-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-phenylmethoxycarbonylpyrrolidine-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-phenylmethoxycarbonylpyrrolidine-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)OCc4ccccc4)nc3)ccc2n1.
What is the InChIKey of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is SHUKYMHWIDDDIS-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H41N5O6/c1-38(2,3)49-37(47)42-19-7-11-31(42)33(44)22-29-16-13-27-21-26(14-17-30(27)40-29)28-15-18-34(39-23-28)41-35(45)32-12-8-20-43(32)36(46)48-24-25-9-5-4-6-10-25/h4-6,9-10,13-18,21,23,31-32H,7-8,11-12,19-20,22,24H2,1-3H3,(H,39,41,45)/t31-,32-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 663.78 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).