S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate

C29H51BN6O7S — CID 87131716

About S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate

S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate (PubChem CID 87131716) has the molecular formula C29H51BN6O7S and a molecular weight of 638.64 g/mol. Its IUPAC name is S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate.

Molecular Properties

• Compound Name: S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate
• PubChem CID: 87131716
• Molecular Formula: C29H51BN6O7S
• Molecular Weight: 638.64 g/mol
• Exact Mass: 638.36
• IUPAC Name: S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate
• SMILES: CC(=O)SCCCCCC(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])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/C29H51BN6O7S/c1-18(2)15-24(30-42-23-17-20-16-22(28(20,4)5)29(23,6)43-30)34-26(39)21(11-10-13-32-27(31)35-36(40)41)33-25(38)12-8-7-9-14-44-19(3)37/h18,20-24H,7-17H2,1-6H3,(H,33,38)(H,34,39)(H3,31,32,35)/t20-,21-,22-,23+,24-,29-/m0/s1
• InChIKey: NMRAUGIRFFZWOH-OJCYWDJOSA-N
• XLogP: 2.99
• TPSA: 187.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate?

The IUPAC name of S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate (CID 87131716) is S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate.

What is the SMILES notation for S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate?

The canonical SMILES for S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate is CC(=O)SCCCCCC(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])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 S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate?

The InChIKey is NMRAUGIRFFZWOH-OJCYWDJOSA-N. The full InChI is InChI=1S/C29H51BN6O7S/c1-18(2)15-24(30-42-23-17-20-16-22(28(20,4)5)29(23,6)43-30)34-26(39)21(11-10-13-32-27(31)35-36(40)41)33-25(38)12-8-7-9-14-44-19(3)37/h18,20-24H,7-17H2,1-6H3,(H,33,38)(H,34,39)(H3,31,32,35)/t20-,21-,22-,23+,24-,29-/m0/s1.

What are the key properties of S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate?

S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate has a molecular weight of 638.64 g/mol, XLogP of 2.99, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[(2S)-5-[[amino(nitramido)methylidene]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]amino]-6-oxohexyl] ethanethioate is sourced from PubChem (CID 87131716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).