(3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide

C32H58BN5O4 — CID 90088190

About (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide

(3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide (PubChem CID 90088190) has the molecular formula C32H58BN5O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide.

Molecular Properties

• Compound Name: (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide
• PubChem CID: 90088190
• Molecular Formula: C32H58BN5O4
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.46
• IUPAC Name: (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)C[C@H](C)CCC=C(C)C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H58BN5O4/c1-20(2)12-10-13-22(5)17-28(39)37-24(14-11-15-36-30(34)35-9)29(40)38-27(16-21(3)4)33-41-26-19-23-18-25(31(23,6)7)32(26,8)42-33/h12,21-27H,10-11,13-19H2,1-9H3,(H,37,39)(H,38,40)(H3,34,35,36)/t22-,23+,24+,25+,26-,27+,32+/m1/s1
• InChIKey: YJCOLRXUOVVEIW-JFPXDUIPSA-N
• XLogP: 4.36
• TPSA: 127.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide?

The IUPAC name of (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide (CID 90088190) is (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide.

What is the SMILES notation for (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide?

The canonical SMILES for (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide is C/N=C(\N)NCCC[C@H](NC(=O)C[C@H](C)CCC=C(C)C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide?

The InChIKey is YJCOLRXUOVVEIW-JFPXDUIPSA-N. The full InChI is InChI=1S/C32H58BN5O4/c1-20(2)12-10-13-22(5)17-28(39)37-24(14-11-15-36-30(34)35-9)29(40)38-27(16-21(3)4)33-41-26-19-23-18-25(31(23,6)7)32(26,8)42-33/h12,21-27H,10-11,13-19H2,1-9H3,(H,37,39)(H,38,40)(H3,34,35,36)/t22-,23+,24+,25+,26-,27+,32+/m1/s1.

What are the key properties of (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide?

(3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide has a molecular weight of 587.66 g/mol, XLogP of 4.36, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3,7-dimethyl-N-[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]oct-6-enamide is sourced from PubChem (CID 90088190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).