methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C32H41BN2O5 — CID 157395311

About methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 157395311) has the molecular formula C32H41BN2O5 and a molecular weight of 544.50 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 157395311
• Molecular Formula: C32H41BN2O5
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.31
• IUPAC Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C
• InChI: InChI=1S/C32H41BN2O5/c1-20(2)26(18-29(36)38-7)30(37)35-14-8-9-28(35)27-17-24(19-34-27)22-10-11-23-16-25(13-12-21(23)15-22)33-39-31(3,4)32(5,6)40-33/h10-13,15-16,19-20,26,28H,8-9,14,17-18H2,1-7H3/t26-,28-/m0/s1
• InChIKey: BJNMVZYPJVQPGZ-XCZPVHLTSA-N
• XLogP: 5.15
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
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 (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 157395311) is methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The canonical SMILES for methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.

What is the InChIKey of methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is BJNMVZYPJVQPGZ-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H41BN2O5/c1-20(2)26(18-29(36)38-7)30(37)35-14-8-9-28(35)27-17-24(19-34-27)22-10-11-23-16-25(13-12-21(23)15-22)33-39-31(3,4)32(5,6)40-33/h10-13,15-16,19-20,26,28H,8-9,14,17-18H2,1-7H3/t26-,28-/m0/s1.

What are the key properties of methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 544.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-methyl-3-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 157395311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).