N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

C32H43BN4O5 — CID 11685616

About N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 11685616) has the molecular formula C32H43BN4O5 and a molecular weight of 574.53 g/mol. Its IUPAC name is N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
• PubChem CID: 11685616
• Molecular Formula: C32H43BN4O5
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.33
• IUPAC Name: N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
• SMILES: Cc1ccc(C(=O)NC[C@H](NC(=O)c2ccccn2)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C32H43BN4O5/c1-19(2)15-27(33-41-26-17-22-16-25(31(22,4)5)32(26,6)42-33)37-30(40)24(36-29(39)23-9-7-8-14-34-23)18-35-28(38)21-12-10-20(3)11-13-21/h7-14,19,22,24-27H,15-18H2,1-6H3,(H,35,38)(H,36,39)(H,37,40)/t22-,24+,25+,26-,27+,32+/m1/s1
• InChIKey: VZMAZNSHNNSWDI-NFJPZSFTSA-N
• XLogP: 3.72
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 11685616) is N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is Cc1ccc(C(=O)NC[C@H](NC(=O)c2ccccn2)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The InChIKey is VZMAZNSHNNSWDI-NFJPZSFTSA-N. The full InChI is InChI=1S/C32H43BN4O5/c1-19(2)15-27(33-41-26-17-22-16-25(31(22,4)5)32(26,6)42-33)37-30(40)24(36-29(39)23-9-7-8-14-34-23)18-35-28(38)21-12-10-20(3)11-13-21/h7-14,19,22,24-27H,15-18H2,1-6H3,(H,35,38)(H,36,39)(H,37,40)/t22-,24+,25+,26-,27+,32+/m1/s1.

What are the key properties of N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide?

N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[(4-methylbenzoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 11685616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).