6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide

C29H53BN6O5 — CID 90088254

About 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide

6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide (PubChem CID 90088254) has the molecular formula C29H53BN6O5 and a molecular weight of 576.59 g/mol. Its IUPAC name is 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide
• PubChem CID: 90088254
• Molecular Formula: C29H53BN6O5
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.42
• IUPAC Name: 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)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/C29H53BN6O5/c1-18(2)15-24(30-40-23-17-20-16-22(28(20,4)5)29(23,6)41-30)36-26(39)21(11-10-14-34-27(31)32)35-25(38)12-8-7-9-13-33-19(3)37/h18,20-24H,7-17H2,1-6H3,(H,33,37)(H,35,38)(H,36,39)(H4,31,32,34)/t20-,21-,22-,23+,24-,29-/m0/s1
• InChIKey: CWUDZDFZDGLKFD-OJCYWDJOSA-N
• XLogP: 2.02
• TPSA: 170.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide?

The IUPAC name of 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide (CID 90088254) is 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide.

What is the SMILES notation for 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide?

The canonical SMILES for 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide is CC(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)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 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide?

The InChIKey is CWUDZDFZDGLKFD-OJCYWDJOSA-N. The full InChI is InChI=1S/C29H53BN6O5/c1-18(2)15-24(30-40-23-17-20-16-22(28(20,4)5)29(23,6)41-30)36-26(39)21(11-10-14-34-27(31)32)35-25(38)12-8-7-9-13-33-19(3)37/h18,20-24H,7-17H2,1-6H3,(H,33,37)(H,35,38)(H,36,39)(H4,31,32,34)/t20-,21-,22-,23+,24-,29-/m0/s1.

What are the key properties of 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide?

6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide has a molecular weight of 576.59 g/mol, XLogP of 2.02, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[(2S)-5-(diaminomethylideneamino)-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]hexanamide is sourced from PubChem (CID 90088254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).