N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide

C29H38BN5O7 — CID 154504668

About N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide

N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 154504668) has the molecular formula C29H38BN5O7 and a molecular weight of 579.46 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
• PubChem CID: 154504668
• Molecular Formula: C29H38BN5O7
• Molecular Weight: 579.46 g/mol
• Exact Mass: 579.29
• IUPAC Name: N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@@H]2CN(C)C[C@@H](C(=O)O1)N2C
• InChI: InChI=1S/C29H38BN5O7/c1-17(2)14-24(30-41-28(39)22-15-34(4)16-23(35(22)5)29(40)42-30)32-27(38)25(18(3)36)33-26(37)21-13-9-12-20(31-21)19-10-7-6-8-11-19/h6-13,17-18,22-25,36H,14-16H2,1-5H3,(H,32,38)(H,33,37)/t18-,22+,23+,24+,25?/m1/s1
• InChIKey: QBLBLPOFFQUMET-ZMWAAHLXSA-N
• XLogP: 0.50
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.46
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The IUPAC name of N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide (CID 154504668) is N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide is CC(C)C[C@H](NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)[C@@H]2CN(C)C[C@@H](C(=O)O1)N2C.

What is the InChIKey of N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

The InChIKey is QBLBLPOFFQUMET-ZMWAAHLXSA-N. The full InChI is InChI=1S/C29H38BN5O7/c1-17(2)14-24(30-41-28(39)22-15-34(4)16-23(35(22)5)29(40)42-30)32-27(38)25(18(3)36)33-26(37)21-13-9-12-20(31-21)19-10-7-6-8-11-19/h6-13,17-18,22-25,36H,14-16H2,1-5H3,(H,32,38)(H,33,37)/t18-,22+,23+,24+,25?/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide?

N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 579.46 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 154504668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).