tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane

C56H63ClN10O8 — CID 157147408

About tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane

tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane (PubChem CID 157147408) has the molecular formula C56H63ClN10O8 and a molecular weight of 1039.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane
• PubChem CID: 157147408
• Molecular Formula: C56H63ClN10O8
• Molecular Weight: 1039.63 g/mol
• Exact Mass: 1038.45
• IUPAC Name: tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane
• SMILES: C.C.CC(C)(C)OC(=O)[C@@H](N)c1ccccc1.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N[C@H](C(=O)O)c3ccccc3)c12
• InChI: InChI=1S/C25H23N5O4.C17H15ClN4O2.C12H17NO2.2CH4/c1-12-20(13(2)34-30-12)17-10-18-16(11-19(17)33-4)21-23(28-18)26-14(3)27-24(21)29-22(25(31)32)15-8-6-5-7-9-15;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9;;/h5-11,22H,1-4H3,(H,31,32)(H2,26,27,28,29);5-6H,1-4H3,(H,19,20,21);4-8,10H,13H2,1-3H3;2*1H4/t22-;;10-;;/m0.0../s1
• InChIKey: AKWCNUMRRUVHGJ-IENMSWTISA-N
• XLogP: 12.59
• TPSA: 255.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.63
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane?

The IUPAC name of tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane (CID 157147408) is tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane.

What is the SMILES notation for tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane?

The canonical SMILES for tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane is C.C.CC(C)(C)OC(=O)[C@@H](N)c1ccccc1.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N[C@H](C(=O)O)c3ccccc3)c12.

What is the InChIKey of tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane?

The InChIKey is AKWCNUMRRUVHGJ-IENMSWTISA-N. The full InChI is InChI=1S/C25H23N5O4.C17H15ClN4O2.C12H17NO2.2CH4/c1-12-20(13(2)34-30-12)17-10-18-16(11-19(17)33-4)21-23(28-18)26-14(3)27-24(21)29-22(25(31)32)15-8-6-5-7-9-15;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9;;/h5-11,22H,1-4H3,(H,31,32)(H2,26,27,28,29);5-6H,1-4H3,(H,19,20,21);4-8,10H,13H2,1-3H3;2*1H4/t22-;;10-;;/m0.0../s1.

What are the key properties of tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane?

tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane has a molecular weight of 1039.63 g/mol, XLogP of 12.59, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-amino-2-phenylacetate;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]-2-phenylacetic acid;methane is sourced from PubChem (CID 157147408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).