methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H41BN4O5 — CID 140603320

About methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140603320) has the molecular formula C27H41BN4O5 and a molecular weight of 512.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140603320
• Molecular Formula: C27H41BN4O5
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.32
• IUPAC Name: methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)N(CC)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C27H41BN4O5/c1-10-21(32(11-2)24(33)22(17(3)4)31-25(34)35-9)23-29-16-20(30-23)18-12-14-19(15-13-18)28-36-26(5,6)27(7,8)37-28/h12-17,21-22H,10-11H2,1-9H3,(H,29,30)(H,31,34)/t21-,22+/m1/s1
• InChIKey: NBNGYRHMVWFZQQ-YADHBBJMSA-N
• XLogP: 4.06
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140603320) is methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H](c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)N(CC)C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NBNGYRHMVWFZQQ-YADHBBJMSA-N. The full InChI is InChI=1S/C27H41BN4O5/c1-10-21(32(11-2)24(33)22(17(3)4)31-25(34)35-9)23-29-16-20(30-23)18-12-14-19(15-13-18)28-36-26(5,6)27(7,8)37-28/h12-17,21-22H,10-11H2,1-9H3,(H,29,30)(H,31,34)/t21-,22+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 512.46 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[ethyl-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140603320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).