6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide

C29H46BN3O5 — CID 70834800

About 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide

6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 70834800) has the molecular formula C29H46BN3O5 and a molecular weight of 527.52 g/mol. Its IUPAC name is 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide
• PubChem CID: 70834800
• Molecular Formula: C29H46BN3O5
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.35
• IUPAC Name: 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide
• SMILES: CCCCc1cccc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)[C@@H](C)O)n1
• InChI: InChI=1S/C29H46BN3O5/c1-8-9-11-20-12-10-13-21(31-20)26(35)33-25(18(4)34)27(36)32-24(14-17(2)3)30-37-23-16-19-15-22(28(19,5)6)29(23,7)38-30/h10,12-13,17-19,22-25,34H,8-9,11,14-16H2,1-7H3,(H,32,36)(H,33,35)/t18-,19+,22+,23-,24+,25+,29+/m1/s1
• InChIKey: VDTKXSDZZUXEBV-VWIFEASOSA-N
• XLogP: 3.70
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
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 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide?

The IUPAC name of 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 70834800) is 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide is CCCCc1cccc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)[C@@H](C)O)n1.

What is the InChIKey of 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide?

The InChIKey is VDTKXSDZZUXEBV-VWIFEASOSA-N. The full InChI is InChI=1S/C29H46BN3O5/c1-8-9-11-20-12-10-13-21(31-20)26(35)33-25(18(4)34)27(36)32-24(14-17(2)3)30-37-23-16-19-15-22(28(19,5)6)29(23,7)38-30/h10,12-13,17-19,22-25,34H,8-9,11,14-16H2,1-7H3,(H,32,36)(H,33,35)/t18-,19+,22+,23-,24+,25+,29+/m1/s1.

What are the key properties of 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide?

6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 527.52 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 70834800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).