N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C37H49BN2O6 — CID 160954238

About N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide

N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 160954238) has the molecular formula C37H49BN2O6 and a molecular weight of 628.62 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
• PubChem CID: 160954238
• Molecular Formula: C37H49BN2O6
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.37
• IUPAC Name: N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2c(c1)OCCO2)NC(=O)c1cccc2c1CCCC2)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C37H49BN2O6/c1-22(2)17-33(38-45-32-21-25-20-31(36(25,3)4)37(32,5)46-38)40-35(42)28(18-23-13-14-29-30(19-23)44-16-15-43-29)39-34(41)27-12-8-10-24-9-6-7-11-26(24)27/h8,10,12-14,19,22,25,28,31-33H,6-7,9,11,15-18,20-21H2,1-5H3,(H,39,41)(H,40,42)/t25-,28-,31-,32+,33-,37-/m0/s1
• InChIKey: SWDZSXCHESQBEJ-UYTYDUILSA-N
• XLogP: 5.48
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?

The IUPAC name of N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 160954238) is N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?

The canonical SMILES for N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2c(c1)OCCO2)NC(=O)c1cccc2c1CCCC2)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?

The InChIKey is SWDZSXCHESQBEJ-UYTYDUILSA-N. The full InChI is InChI=1S/C37H49BN2O6/c1-22(2)17-33(38-45-32-21-25-20-31(36(25,3)4)37(32,5)46-38)40-35(42)28(18-23-13-14-29-30(19-23)44-16-15-43-29)39-34(41)27-12-8-10-24-9-6-7-11-26(24)27/h8,10,12-14,19,22,25,28,31-33H,6-7,9,11,15-18,20-21H2,1-5H3,(H,39,41)(H,40,42)/t25-,28-,31-,32+,33-,37-/m0/s1.

What are the key properties of N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?

N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 628.62 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-oxopropan-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 160954238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).