methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate

C31H41BN4O4 — CID 90274289

About methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate

methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate (PubChem CID 90274289) has the molecular formula C31H41BN4O4 and a molecular weight of 544.51 g/mol. Its IUPAC name is methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate
• PubChem CID: 90274289
• Molecular Formula: C31H41BN4O4
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.32
• IUPAC Name: methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate
• SMILES: C=C([C@@H](NC(=O)OC)C(C)C)N1CCC[C@H]1c1ncc(-c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)[nH]1
• InChI: InChI=1S/C31H41BN4O4/c1-19(2)27(35-29(37)38-8)20(3)36-15-9-10-26(36)28-33-18-25(34-28)23-12-11-22-17-24(14-13-21(22)16-23)32-39-30(4,5)31(6,7)40-32/h11-14,16-19,26-27H,3,9-10,15H2,1-2,4-8H3,(H,33,34)(H,35,37)/t26-,27-/m0/s1
• InChIKey: VLEPMBRTHNEUEJ-SVBPBHIXSA-N
• XLogP: 5.56
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	5.56
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-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate?

The IUPAC name of methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate (CID 90274289) is methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate is C=C([C@@H](NC(=O)OC)C(C)C)N1CCC[C@H]1c1ncc(-c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate?

The InChIKey is VLEPMBRTHNEUEJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H41BN4O4/c1-19(2)27(35-29(37)38-8)20(3)36-15-9-10-26(36)28-33-18-25(34-28)23-12-11-22-17-24(14-13-21(22)16-23)32-39-30(4,5)31(6,7)40-32/h11-14,16-19,26-27H,3,9-10,15H2,1-2,4-8H3,(H,33,34)(H,35,37)/t26-,27-/m0/s1.

What are the key properties of methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate?

methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate has a molecular weight of 544.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-4-methyl-2-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pent-1-en-3-yl]carbamate is sourced from PubChem (CID 90274289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).