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

C36H45BN4O5 — CID 11534634

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

N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide (PubChem CID 11534634) has the molecular formula C36H45BN4O5 and a molecular weight of 624.59 g/mol. Its IUPAC name is N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide
• PubChem CID: 11534634
• Molecular Formula: C36H45BN4O5
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.35
• IUPAC Name: N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide
• SMILES: Cc1ccc(C(=O)NC[C@H](NC(=O)c2nccc3ccccc23)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C36H45BN4O5/c1-21(2)17-30(37-45-29-19-25-18-28(35(25,4)5)36(29,6)46-37)41-33(43)27(20-39-32(42)24-13-11-22(3)12-14-24)40-34(44)31-26-10-8-7-9-23(26)15-16-38-31/h7-16,21,25,27-30H,17-20H2,1-6H3,(H,39,42)(H,40,44)(H,41,43)/t25-,27+,28+,29-,30+,36+/m1/s1
• InChIKey: YIPZBVIYLDBTBA-PZGJFVARSA-N
• XLogP: 4.87
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	4.87
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)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

The IUPAC name of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide (CID 11534634) is N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide.

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

The canonical SMILES for N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide is Cc1ccc(C(=O)NC[C@H](NC(=O)c2nccc3ccccc23)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.

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

The InChIKey is YIPZBVIYLDBTBA-PZGJFVARSA-N. The full InChI is InChI=1S/C36H45BN4O5/c1-21(2)17-30(37-45-29-19-25-18-28(35(25,4)5)36(29,6)46-37)41-33(43)27(20-39-32(42)24-13-11-22(3)12-14-24)40-34(44)31-26-10-8-7-9-23(26)15-16-38-31/h7-16,21,25,27-30H,17-20H2,1-6H3,(H,39,42)(H,40,44)(H,41,43)/t25-,27+,28+,29-,30+,36+/m1/s1.

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

N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 624.59 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 11534634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).