(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine

C110H142N18O19 — CID 158707639

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCC[C@@H](c5ccccc5)C4)[C@@H]3C(=O)NCCN3CCOCC3)ccn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCC[C@@H](c5ccccc5)C4)[C@@H]3C(=O)O)ccn2)cc1.NCCN1CCOCC1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@@H](c4ccccc4)C3)[C@@H]2C(=O)NCCN2CCOCC2)ccn1
InChIInChI=1S/C41H52N6O7.C35H40N4O7.C28H36N6O4.C6H14N2O/c1-41(2,3)54-40(51)46(27-29-12-14-33(52-4)15-13-29)35-26-30(16-17-42-35)25-34-36(37(48)43-18-20-44-21-23-53-24-22-44)47(38(34)49)39(50)45-19-8-11-32(28-45)31-9-6-5-7-10-31;1-35(2,3)46-34(44)38(21-23-12-14-27(45-4)15-13-23)29-20-24(16-17-36-29)19-28-30(32(41)42)39(31(28)40)33(43)37-18-8-11-26(22-37)25-9-6-5-7-10-25;29-24-18-20(8-9-30-24)17-23-25(26(35)31-10-12-32-13-15-38-16-14-32)34(27(23)36)28(37)33-11-4-7-22(19-33)21-5-2-1-3-6-21;7-1-2-8-3-5-9-6-4-8/h5-7,9-10,12-17,26,32,34,36H,8,11,18-25,27-28H2,1-4H3,(H,43,48);5-7,9-10,12-17,20,26,28,30H,8,11,18-19,21-22H2,1-4H3,(H,41,42);1-3,5-6,8-9,18,22-23,25H,4,7,10-17,19H2,(H2,29,30)(H,31,35);1-7H2/t32-,34-,36+;26-,28-,30+;22-,23-,25+;/m111./s1
InChIKeyIIHWPTXBMOFJOB-YWRIPKPUSA-N
MW2020.45 g/mol
LogP11.09
Rot. Bonds28

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine (PubChem CID 158707639) has the molecular formula C110H142N18O19 and a molecular weight of 2020.45 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine
PubChem CID158707639
Molecular FormulaC110H142N18O19
Molecular Weight2020.45 g/mol
Exact Mass2019.07
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCC[C@@H](c5ccccc5)C4)[C@@H]3C(=O)NCCN3CCOCC3)ccn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCC[C@@H](c5ccccc5)C4)[C@@H]3C(=O)O)ccn2)cc1.NCCN1CCOCC1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@@H](c4ccccc4)C3)[C@@H]2C(=O)NCCN2CCOCC2)ccn1
InChIInChI=1S/C41H52N6O7.C35H40N4O7.C28H36N6O4.C6H14N2O/c1-41(2,3)54-40(51)46(27-29-12-14-33(52-4)15-13-29)35-26-30(16-17-42-35)25-34-36(37(48)43-18-20-44-21-23-53-24-22-44)47(38(34)49)39(50)45-19-8-11-32(28-45)31-9-6-5-7-10-31;1-35(2,3)46-34(44)38(21-23-12-14-27(45-4)15-13-23)29-20-24(16-17-36-29)19-28-30(32(41)42)39(31(28)40)33(43)37-18-8-11-26(22-37)25-9-6-5-7-10-25;29-24-18-20(8-9-30-24)17-23-25(26(35)31-10-12-32-13-15-38-16-14-32)34(27(23)36)28(37)33-11-4-7-22(19-33)21-5-2-1-3-6-21;7-1-2-8-3-5-9-6-4-8/h5-7,9-10,12-17,26,32,34,36H,8,11,18-25,27-28H2,1-4H3,(H,43,48);5-7,9-10,12-17,20,26,28,30H,8,11,18-19,21-22H2,1-4H3,(H,41,42);1-3,5-6,8-9,18,22-23,25H,4,7,10-17,19H2,(H2,29,30)(H,31,35);1-7H2/t32-,34-,36+;26-,28-,30+;22-,23-,25+;/m111./s1
InChIKeyIIHWPTXBMOFJOB-YWRIPKPUSA-N
XLogP11.09
TPSA423.02 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002020.45
LogP ≤ 511.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine (CID 158707639) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCC[C@@H](c5ccccc5)C4)[C@@H]3C(=O)NCCN3CCOCC3)ccn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCC[C@@H](c5ccccc5)C4)[C@@H]3C(=O)O)ccn2)cc1.NCCN1CCOCC1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@@H](c4ccccc4)C3)[C@@H]2C(=O)NCCN2CCOCC2)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine?
The InChIKey is IIHWPTXBMOFJOB-YWRIPKPUSA-N. The full InChI is InChI=1S/C41H52N6O7.C35H40N4O7.C28H36N6O4.C6H14N2O/c1-41(2,3)54-40(51)46(27-29-12-14-33(52-4)15-13-29)35-26-30(16-17-42-35)25-34-36(37(48)43-18-20-44-21-23-53-24-22-44)47(38(34)49)39(50)45-19-8-11-32(28-45)31-9-6-5-7-10-31;1-35(2,3)46-34(44)38(21-23-12-14-27(45-4)15-13-23)29-20-24(16-17-36-29)19-28-30(32(41)42)39(31(28)40)33(43)37-18-8-11-26(22-37)25-9-6-5-7-10-25;29-24-18-20(8-9-30-24)17-23-25(26(35)31-10-12-32-13-15-38-16-14-32)34(27(23)36)28(37)33-11-4-7-22(19-33)21-5-2-1-3-6-21;7-1-2-8-3-5-9-6-4-8/h5-7,9-10,12-17,26,32,34,36H,8,11,18-25,27-28H2,1-4H3,(H,43,48);5-7,9-10,12-17,20,26,28,30H,8,11,18-19,21-22H2,1-4H3,(H,41,42);1-3,5-6,8-9,18,22-23,25H,4,7,10-17,19H2,(H2,29,30)(H,31,35);1-7H2/t32-,34-,36+;26-,28-,30+;22-,23-,25+;/m111./s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine has a molecular weight of 2020.45 g/mol, XLogP of 11.09, 28 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine is sourced from PubChem (CID 158707639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).