methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate

C29H40BN3O7 — CID 140809181

About methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate (PubChem CID 140809181) has the molecular formula C29H40BN3O7 and a molecular weight of 553.47 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
• PubChem CID: 140809181
• Molecular Formula: C29H40BN3O7
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.30
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C1)OCCO2)C(C)C
• InChI: InChI=1S/C29H40BN3O7/c1-18(2)24(32-26(35)36-7)25(34)33-17-29(37-12-13-38-29)15-23(33)22-14-20(16-31-22)19-8-10-21(11-9-19)30-39-27(3,4)28(5,6)40-30/h8-11,16,18,23-24H,12-15,17H2,1-7H3,(H,32,35)/t23-,24-/m0/s1
• InChIKey: QDDJLFYGEYRNDI-ZEQRLZLVSA-N
• XLogP: 2.90
• TPSA: 107.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate (CID 140809181) is methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)C1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The InChIKey is QDDJLFYGEYRNDI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H40BN3O7/c1-18(2)24(32-26(35)36-7)25(34)33-17-29(37-12-13-38-29)15-23(33)22-14-20(16-31-22)19-8-10-21(11-9-19)30-39-27(3,4)28(5,6)40-30/h8-11,16,18,23-24H,12-15,17H2,1-7H3,(H,32,35)/t23-,24-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate has a molecular weight of 553.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 140809181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).