tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane

C75H104N16O10 — CID 158450534

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane (PubChem CID 158450534) has the molecular formula C75H104N16O10 and a molecular weight of 1389.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane
• PubChem CID: 158450534
• Molecular Formula: C75H104N16O10
• Molecular Weight: 1389.76 g/mol
• Exact Mass: 1388.81
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane
• SMILES: C.C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.O=C(O)c1cn2cccnc2n1
• InChI: InChI=1S/C35H49N7O5.C31H42N6O3.C7H5N3O2.2CH4/c1-24(39(8)33(46)47-35(5,6)7)29(43)38-28(34(2,3)4)31(45)42-20-12-16-26(42)22-40(21-17-25-14-10-9-11-15-25)30(44)27-23-41-19-13-18-36-32(41)37-27;1-6-22(2)27(38)34-26(31(3,4)5)29(40)37-18-10-14-24(37)20-35(19-15-23-12-8-7-9-13-23)28(39)25-21-36-17-11-16-32-30(36)33-25;11-6(12)5-4-10-3-1-2-8-7(10)9-5;;/h9-11,13-15,18-19,23-24,26,28H,12,16-17,20-22H2,1-8H3,(H,38,43);7-9,11-13,16-17,21-22,24,26H,6,10,14-15,18-20H2,1-5H3,(H,34,38);1-4H,(H,11,12);2*1H4/t24-,26-,28+;22-,24+,26-;;;/m01.../s1
• InChIKey: HDXSVKOCWUBXBJ-FNEIETDFSA-N
• XLogP: 9.87
• TPSA: 296.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.76
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane (CID 158450534) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane is C.C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.O=C(O)c1cn2cccnc2n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane?

The InChIKey is HDXSVKOCWUBXBJ-FNEIETDFSA-N. The full InChI is InChI=1S/C35H49N7O5.C31H42N6O3.C7H5N3O2.2CH4/c1-24(39(8)33(46)47-35(5,6)7)29(43)38-28(34(2,3)4)31(45)42-20-12-16-26(42)22-40(21-17-25-14-10-9-11-15-25)30(44)27-23-41-19-13-18-36-32(41)37-27;1-6-22(2)27(38)34-26(31(3,4)5)29(40)37-18-10-14-24(37)20-35(19-15-23-12-8-7-9-13-23)28(39)25-21-36-17-11-16-32-30(36)33-25;11-6(12)5-4-10-3-1-2-8-7(10)9-5;;/h9-11,13-15,18-19,23-24,26,28H,12,16-17,20-22H2,1-8H3,(H,38,43);7-9,11-13,16-17,21-22,24,26H,6,10,14-15,18-20H2,1-5H3,(H,34,38);1-4H,(H,11,12);2*1H4/t24-,26-,28+;22-,24+,26-;;;/m01.../s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane has a molecular weight of 1389.76 g/mol, XLogP of 9.87, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane is sourced from PubChem (CID 158450534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).