2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide

C62H83B2N5O9 — CID 158608148

About 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide

2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide (PubChem CID 158608148) has the molecular formula C62H83B2N5O9 and a molecular weight of 1064.00 g/mol. Its IUPAC name is 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide
• PubChem CID: 158608148
• Molecular Formula: C62H83B2N5O9
• Molecular Weight: 1064.00 g/mol
• Exact Mass: 1063.64
• IUPAC Name: 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide
• SMILES: CC(C)CC(NC(=O)C(CC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(C)CC(NC(=O)C(CC(=O)c1cnccn1)Cc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H43BN2O5.C30H40BN3O4/c1-19(2)15-29(33-39-28-17-22-16-27(31(22,4)5)32(28,6)40-33)35-30(38)23(20(3)36)18-26(37)25-14-10-13-24(34-25)21-11-8-7-9-12-21;1-19(2)13-27(31-37-26-17-22-16-25(29(22,3)4)30(26,5)38-31)34-28(36)21(14-20-9-7-6-8-10-20)15-24(35)23-18-32-11-12-33-23/h7-14,19-20,22-23,27-29,36H,15-18H2,1-6H3,(H,35,38);6-12,18-19,21-22,25-27H,13-17H2,1-5H3,(H,34,36)/t20-,22+,23?,27+,28?,29?,32+;21?,22-,25-,26?,27?,30-/m10/s1
• InChIKey: HWMLXDKMHOZIBI-DQIAXSMGSA-N
• XLogP: 9.82
• TPSA: 188.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.00
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide?

The IUPAC name of 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide (CID 158608148) is 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide.

What is the SMILES notation for 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide?

The canonical SMILES for 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide is CC(C)CC(NC(=O)C(CC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(C)CC(NC(=O)C(CC(=O)c1cnccn1)Cc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide?

The InChIKey is HWMLXDKMHOZIBI-DQIAXSMGSA-N. The full InChI is InChI=1S/C32H43BN2O5.C30H40BN3O4/c1-19(2)15-29(33-39-28-17-22-16-27(31(22,4)5)32(28,6)40-33)35-30(38)23(20(3)36)18-26(37)25-14-10-13-24(34-25)21-11-8-7-9-12-21;1-19(2)13-27(31-37-26-17-22-16-25(29(22,3)4)30(26,5)38-31)34-28(36)21(14-20-9-7-6-8-10-20)15-24(35)23-18-32-11-12-33-23/h7-14,19-20,22-23,27-29,36H,15-18H2,1-6H3,(H,35,38);6-12,18-19,21-22,25-27H,13-17H2,1-5H3,(H,34,36)/t20-,22+,23?,27+,28?,29?,32+;21?,22-,25-,26?,27?,30-/m10/s1.

What are the key properties of 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide?

2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide has a molecular weight of 1064.00 g/mol, XLogP of 9.82, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide is sourced from PubChem (CID 158608148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).