(1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C35H47BN2O4 — CID 44815380

About (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

(1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 44815380) has the molecular formula C35H47BN2O4 and a molecular weight of 570.58 g/mol. Its IUPAC name is (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• PubChem CID: 44815380
• Molecular Formula: C35H47BN2O4
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.36
• IUPAC Name: (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCc2ccccc21)B1O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O1
• InChI: InChI=1S/C35H47BN2O4/c1-22(2)18-31(36-41-30-21-25-20-29(34(25,3)4)35(30,5)42-36)38-33(40)28(19-23-12-7-6-8-13-23)37-32(39)27-17-11-15-24-14-9-10-16-26(24)27/h6-10,12-14,16,22,25,27-31H,11,15,17-21H2,1-5H3,(H,37,39)(H,38,40)/t25?,27-,28+,29?,30-,31+,35-/m1/s1
• InChIKey: VOTDVUBZDFZSLV-ZEJVDWAMSA-N
• XLogP: 5.63
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The IUPAC name of (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 44815380) is (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

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

The canonical SMILES for (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCc2ccccc21)B1O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O1.

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

The InChIKey is VOTDVUBZDFZSLV-ZEJVDWAMSA-N. The full InChI is InChI=1S/C35H47BN2O4/c1-22(2)18-31(36-41-30-21-25-20-29(34(25,3)4)35(30,5)42-36)38-33(40)28(19-23-12-7-6-8-13-23)37-32(39)27-17-11-15-24-14-9-10-16-26(24)27/h6-10,12-14,16,22,25,27-31H,11,15,17-21H2,1-5H3,(H,37,39)(H,38,40)/t25?,27-,28+,29?,30-,31+,35-/m1/s1.

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

(1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 570.58 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[(2S)-1-[[(1R)-3-methyl-1-[(2R,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 44815380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).