(1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C37H48BN3O4 — CID 44815702

About (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

(1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 44815702) has the molecular formula C37H48BN3O4 and a molecular weight of 609.62 g/mol. Its IUPAC name is (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• PubChem CID: 44815702
• Molecular Formula: C37H48BN3O4
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.37
• IUPAC Name: (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCc2ccccc21)B1O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O1
• InChI: InChI=1S/C37H48BN3O4/c1-22(2)17-33(38-44-32-20-25-19-31(36(25,3)4)37(32,5)45-38)41-35(43)30(18-24-21-39-29-16-9-8-14-27(24)29)40-34(42)28-15-10-12-23-11-6-7-13-26(23)28/h6-9,11,13-14,16,21-22,25,28,30-33,39H,10,12,15,17-20H2,1-5H3,(H,40,42)(H,41,43)/t25?,28-,30-,31?,32+,33-,37+/m0/s1
• InChIKey: PVFGKIMWLSLMIV-YZXLEJFLSA-N
• XLogP: 6.11
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
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 (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The IUPAC name of (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 44815702) is (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

What is the SMILES notation for (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The canonical SMILES for (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCc2ccccc21)B1O[C@@H]2CC3CC(C3(C)C)[C@@]2(C)O1.

What is the InChIKey of (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The InChIKey is PVFGKIMWLSLMIV-YZXLEJFLSA-N. The full InChI is InChI=1S/C37H48BN3O4/c1-22(2)17-33(38-44-32-20-25-19-31(36(25,3)4)37(32,5)45-38)41-35(43)30(18-24-21-39-29-16-9-8-14-27(24)29)40-34(42)28-15-10-12-23-11-6-7-13-26(23)28/h6-9,11,13-14,16,21-22,25,28,30-33,39H,10,12,15,17-20H2,1-5H3,(H,40,42)(H,41,43)/t25?,28-,30-,31?,32+,33-,37+/m0/s1.

What are the key properties of (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

(1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 609.62 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(2S)-3-(1H-indol-3-yl)-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-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 44815702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).