(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide

C32H48BN3O5 — CID 10188011

About (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide (PubChem CID 10188011) has the molecular formula C32H48BN3O5 and a molecular weight of 565.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 10188011
• Molecular Formula: C32H48BN3O5
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.37
• IUPAC Name: (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccc(C)cc1)B1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@@]2(C)O1)C(C)C
• InChI: InChI=1S/C32H48BN3O5/c1-19(2)28(34-21(4)37)30(39)36-16-8-9-24(36)29(38)35-27(15-14-22-12-10-20(3)11-13-22)33-40-26-18-23-17-25(31(23,5)6)32(26,7)41-33/h10-13,19,23-28H,8-9,14-18H2,1-7H3,(H,34,37)(H,35,38)/t23-,24-,25-,26-,27-,28-,32+/m0/s1
• InChIKey: LVGOADSCTBPHBX-LHPNAYOESA-N
• XLogP: 3.83
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide (CID 10188011) is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccc(C)cc1)B1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@@]2(C)O1)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide?

The InChIKey is LVGOADSCTBPHBX-LHPNAYOESA-N. The full InChI is InChI=1S/C32H48BN3O5/c1-19(2)28(34-21(4)37)30(39)36-16-8-9-24(36)29(38)35-27(15-14-22-12-10-20(3)11-13-22)33-40-26-18-23-17-25(31(23,5)6)32(26,7)41-33/h10-13,19,23-28H,8-9,14-18H2,1-7H3,(H,34,37)(H,35,38)/t23-,24-,25-,26-,27-,28-,32+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 565.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10188011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).