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

C29H40BN3O5 — CID 59855874

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

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide (PubChem CID 59855874) has the molecular formula C29H40BN3O5 and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide
• PubChem CID: 59855874
• Molecular Formula: C29H40BN3O5
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.31
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C29H40BN3O5/c1-16(2)13-23(30-37-22-15-19-14-21(28(19,4)5)29(22,6)38-30)32-26(35)24(17(3)34)33-27(36)25-20-10-8-7-9-18(20)11-12-31-25/h7-12,16-17,19,21-24,34H,13-15H2,1-6H3,(H,32,35)(H,33,36)/t17-,19-,21-,22-,23+,24+,29+/m1/s1
• InChIKey: UWYNOAJHULYBLX-JXADNBCOSA-N
• XLogP: 3.51
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	3.51
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 N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide (CID 59855874) is N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.

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

The InChIKey is UWYNOAJHULYBLX-JXADNBCOSA-N. The full InChI is InChI=1S/C29H40BN3O5/c1-16(2)13-23(30-37-22-15-19-14-21(28(19,4)5)29(22,6)38-30)32-26(35)24(17(3)34)33-27(36)25-20-10-8-7-9-18(20)11-12-31-25/h7-12,16-17,19,21-24,34H,13-15H2,1-6H3,(H,32,35)(H,33,36)/t17-,19-,21-,22-,23+,24+,29+/m1/s1.

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

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 521.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 59855874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).