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]-1H-indole-2-carboxamide

C28H40BN3O5 — CID 59855884

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]-1H-indole-2-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]-1H-indole-2-carboxamide (PubChem CID 59855884) has the molecular formula C28H40BN3O5 and a molecular weight of 509.46 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]-1H-indole-2-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]-1H-indole-2-carboxamide
• PubChem CID: 59855884
• Molecular Formula: C28H40BN3O5
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.31
• 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]-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)[C@@H](C)O)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C28H40BN3O5/c1-15(2)11-23(29-36-22-14-18-13-21(27(18,4)5)28(22,6)37-29)31-26(35)24(16(3)33)32-25(34)20-12-17-9-7-8-10-19(17)30-20/h7-10,12,15-16,18,21-24,30,33H,11,13-14H2,1-6H3,(H,31,35)(H,32,34)/t16-,18-,21-,22-,23+,24+,28+/m1/s1
• InChIKey: MXNYIHYZESQLBG-AQKXDCHDSA-N
• XLogP: 3.45
• TPSA: 112.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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]-1H-indole-2-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]-1H-indole-2-carboxamide (CID 59855884) 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]-1H-indole-2-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]-1H-indole-2-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]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)[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]-1H-indole-2-carboxamide?

The InChIKey is MXNYIHYZESQLBG-AQKXDCHDSA-N. The full InChI is InChI=1S/C28H40BN3O5/c1-15(2)11-23(29-36-22-14-18-13-21(27(18,4)5)28(22,6)37-29)31-26(35)24(16(3)33)32-25(34)20-12-17-9-7-8-10-19(17)30-20/h7-10,12,15-16,18,21-24,30,33H,11,13-14H2,1-6H3,(H,31,35)(H,32,34)/t16-,18-,21-,22-,23+,24+,28+/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]-1H-indole-2-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]-1H-indole-2-carboxamide has a molecular weight of 509.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 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]-1H-indole-2-carboxamide is sourced from PubChem (CID 59855884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).