methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C28H39BN2O6 — CID 140809084

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 140809084) has the molecular formula C28H39BN2O6 and a molecular weight of 510.44 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 140809084
• Molecular Formula: C28H39BN2O6
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.29
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=CC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)OC
• InChI: InChI=1S/C28H39BN2O6/c1-18(34-6)24(30-26(33)35-7)25(32)31-16-8-9-23(31)21-11-10-20(17-21)19-12-14-22(15-13-19)29-36-27(2,3)28(4,5)37-29/h10-15,18,23-24H,8-9,16-17H2,1-7H3,(H,30,33)/t18-,23+,24+/m1/s1
• InChIKey: HRIBMDYBPUPSGE-DKLXNKCPSA-N
• XLogP: 3.45
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
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,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 140809084) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=CC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is HRIBMDYBPUPSGE-DKLXNKCPSA-N. The full InChI is InChI=1S/C28H39BN2O6/c1-18(34-6)24(30-26(33)35-7)25(32)31-16-8-9-23(31)21-11-10-20(17-21)19-12-14-22(15-13-19)29-36-27(2,3)28(4,5)37-29/h10-15,18,23-24H,8-9,16-17H2,1-7H3,(H,30,33)/t18-,23+,24+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 510.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 140809084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).