methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate

C28H40N6O5S — CID 58164466

About methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate (PubChem CID 58164466) has the molecular formula C28H40N6O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
• PubChem CID: 58164466
• Molecular Formula: C28H40N6O5S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.28
• IUPAC Name: methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cc(NS(=O)(=O)C(C)C)c(C)c(OC)c2)n1
• InChI: InChI=1S/C28H40N6O5S/c1-16(2)40(36,37)34-21-14-19(15-22(38-8)18(21)4)24-25(33-26(32-24)28(5,6)7)20-12-13-29-23(31-20)11-10-17(3)30-27(35)39-9/h12-17,34H,10-11H2,1-9H3,(H,30,35)(H,32,33)/t17-/m0/s1
• InChIKey: NSLVCJGEFUETKR-KRWDZBQOSA-N
• XLogP: 4.98
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate (CID 58164466) is methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cc(NS(=O)(=O)C(C)C)c(C)c(OC)c2)n1.

What is the InChIKey of methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The InChIKey is NSLVCJGEFUETKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H40N6O5S/c1-16(2)40(36,37)34-21-14-19(15-22(38-8)18(21)4)24-25(33-26(32-24)28(5,6)7)20-12-13-29-23(31-20)11-10-17(3)30-27(35)39-9/h12-17,34H,10-11H2,1-9H3,(H,30,35)(H,32,33)/t17-/m0/s1.

What are the key properties of methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate has a molecular weight of 572.73 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58164466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).