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]dodecanamide

C34H64BN5O4 — CID 90088304

About 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]dodecanamide

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]dodecanamide (PubChem CID 90088304) has the molecular formula C34H64BN5O4 and a molecular weight of 617.73 g/mol. Its IUPAC name is 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]dodecanamide.

Molecular Properties

• Compound Name: 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]dodecanamide
• PubChem CID: 90088304
• Molecular Formula: C34H64BN5O4
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.51
• IUPAC Name: 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]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)N[C@@H](CCCN/C(N)=N/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/C34H64BN5O4/c1-8-9-10-11-12-13-14-15-16-19-30(41)39-26(18-17-20-38-32(36)37-7)31(42)40-29(21-24(2)3)35-43-28-23-25-22-27(33(25,4)5)34(28,6)44-35/h24-29H,8-23H2,1-7H3,(H,39,41)(H,40,42)(H3,36,37,38)/t25-,26-,27-,28+,29-,34-/m0/s1
• InChIKey: QYFGKRINVMAAQW-OFVDLYQGSA-N
• XLogP: 5.50
• TPSA: 127.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	5.50
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'}

Frequently Asked Questions

What is the IUPAC name of 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]dodecanamide?

The IUPAC name of 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]dodecanamide (CID 90088304) is 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]dodecanamide.

What is the SMILES notation for 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]dodecanamide?

The canonical SMILES for 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]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](CCCN/C(N)=N/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 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]dodecanamide?

The InChIKey is QYFGKRINVMAAQW-OFVDLYQGSA-N. The full InChI is InChI=1S/C34H64BN5O4/c1-8-9-10-11-12-13-14-15-16-19-30(41)39-26(18-17-20-38-32(36)37-7)31(42)40-29(21-24(2)3)35-43-28-23-25-22-27(33(25,4)5)34(28,6)44-35/h24-29H,8-23H2,1-7H3,(H,39,41)(H,40,42)(H3,36,37,38)/t25-,26-,27-,28+,29-,34-/m0/s1.

What are the key properties of 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]dodecanamide?

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]dodecanamide has a molecular weight of 617.73 g/mol, XLogP of 5.50, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]dodecanamide is sourced from PubChem (CID 90088304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).