tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

C77H104N16O12 — CID 158694763

About tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 158694763) has the molecular formula C77H104N16O12 and a molecular weight of 1445.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 158694763
• Molecular Formula: C77H104N16O12
• Molecular Weight: 1445.78 g/mol
• Exact Mass: 1444.80
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• SMILES: C.C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCOCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCOCC1)N(C)C(=O)OC(C)(C)C.O=C(O)c1cn2cccnc2n1
• InChI: InChI=1S/C36H49N7O6.C32H42N6O4.C7H5N3O2.2CH4/c1-25(40(5)35(47)49-36(2,3)4)31(44)39-30(27-15-21-48-22-16-27)33(46)43-19-9-13-28(43)23-41(20-14-26-11-7-6-8-12-26)32(45)29-24-42-18-10-17-37-34(42)38-29;1-3-23(2)29(39)35-28(25-13-19-42-20-14-25)31(41)38-17-7-11-26(38)21-36(18-12-24-9-5-4-6-10-24)30(40)27-22-37-16-8-15-33-32(37)34-27;11-6(12)5-4-10-3-1-2-8-7(10)9-5;;/h6-8,10-12,17-18,24-25,27-28,30H,9,13-16,19-23H2,1-5H3,(H,39,44);4-6,8-10,15-16,22-23,25-26,28H,3,7,11-14,17-21H2,1-2H3,(H,35,39);1-4H,(H,11,12);2*1H4/t25-,28-,30-;23-,26+,28+;;;/m01.../s1
• InChIKey: IGUKMWIBNXFHFW-MLVJVOJJSA-N
• XLogP: 8.63
• TPSA: 315.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.78
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide (CID 158694763) is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide is C.C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCOCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCOCC1)N(C)C(=O)OC(C)(C)C.O=C(O)c1cn2cccnc2n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is IGUKMWIBNXFHFW-MLVJVOJJSA-N. The full InChI is InChI=1S/C36H49N7O6.C32H42N6O4.C7H5N3O2.2CH4/c1-25(40(5)35(47)49-36(2,3)4)31(44)39-30(27-15-21-48-22-16-27)33(46)43-19-9-13-28(43)23-41(20-14-26-11-7-6-8-12-26)32(45)29-24-42-18-10-17-37-34(42)38-29;1-3-23(2)29(39)35-28(25-13-19-42-20-14-25)31(41)38-17-7-11-26(38)21-36(18-12-24-9-5-4-6-10-24)30(40)27-22-37-16-8-15-33-32(37)34-27;11-6(12)5-4-10-3-1-2-8-7(10)9-5;;/h6-8,10-12,17-18,24-25,27-28,30H,9,13-16,19-23H2,1-5H3,(H,39,44);4-6,8-10,15-16,22-23,25-26,28H,3,7,11-14,17-21H2,1-2H3,(H,35,39);1-4H,(H,11,12);2*1H4/t25-,28-,30-;23-,26+,28+;;;/m01.../s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide?

tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 1445.78 g/mol, XLogP of 8.63, 23 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane;N-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 158694763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).