N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide

C30H39BIN3O5 — CID 147439811

About N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide

N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 147439811) has the molecular formula C30H39BIN3O5 and a molecular weight of 659.37 g/mol. Its IUPAC name is N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
• PubChem CID: 147439811
• Molecular Formula: C30H39BIN3O5
• Molecular Weight: 659.37 g/mol
• Exact Mass: 659.20
• IUPAC Name: N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
• SMILES: CC(C)CC(NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)I)[C@]2(C)O1
• InChI: InChI=1S/C30H39BIN3O5/c1-17(2)14-25(31-39-24-16-20-15-23(29(20,4)32)30(24,5)40-31)34-28(38)26(18(3)36)35-27(37)22-13-9-12-21(33-22)19-10-7-6-8-11-19/h6-13,17-18,20,23-26,36H,14-16H2,1-5H3,(H,34,38)(H,35,37)/t18-,20+,23+,24-,25?,26?,29?,30+/m1/s1
• InChIKey: DVZVMYUBTHGINN-HMGPUQICSA-N
• XLogP: 4.19
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.37
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The IUPAC name of N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide (CID 147439811) is N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide.

What is the SMILES notation for N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The canonical SMILES for N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide is CC(C)CC(NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)I)[C@]2(C)O1.

What is the InChIKey of N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The InChIKey is DVZVMYUBTHGINN-HMGPUQICSA-N. The full InChI is InChI=1S/C30H39BIN3O5/c1-17(2)14-25(31-39-24-16-20-15-23(29(20,4)32)30(24,5)40-31)34-28(38)26(18(3)36)35-27(37)22-13-9-12-21(33-22)19-10-7-6-8-11-19/h6-13,17-18,20,23-26,36H,14-16H2,1-5H3,(H,34,38)(H,35,37)/t18-,20+,23+,24-,25?,26?,29?,30+/m1/s1.

What are the key properties of N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 659.37 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-hydroxy-1-[[1-[(1R,2S,6R,8S)-9-iodo-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 147439811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).