(2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide

C28H50BN7O6 — CID 11387748

About (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide

(2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide (PubChem CID 11387748) has the molecular formula C28H50BN7O6 and a molecular weight of 591.56 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide
• PubChem CID: 11387748
• Molecular Formula: C28H50BN7O6
• Molecular Weight: 591.56 g/mol
• Exact Mass: 591.39
• IUPAC Name: (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CN1CCCCC1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C28H50BN7O6/c1-18(2)14-23(29-41-22-16-19-15-21(27(19,3)4)28(22,5)42-29)33-25(38)20(10-9-11-31-26(30)34-36(39)40)32-24(37)17-35-12-7-6-8-13-35/h18-23H,6-17H2,1-5H3,(H,32,37)(H,33,38)(H3,30,31,34)/t19-,20+,21-,22-,23+,28+/m1/s1
• InChIKey: BUEOZXKVWKNDAR-IJADWOLESA-N
• XLogP: 1.63
• TPSA: 173.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.56
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide?

The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide (CID 11387748) is (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide.

What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide?

The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CN1CCCCC1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide?

The InChIKey is BUEOZXKVWKNDAR-IJADWOLESA-N. The full InChI is InChI=1S/C28H50BN7O6/c1-18(2)14-23(29-41-22-16-19-15-21(27(19,3)4)28(22,5)42-29)33-25(38)20(10-9-11-31-26(30)34-36(39)40)32-24(37)17-35-12-7-6-8-13-35/h18-23H,6-17H2,1-5H3,(H,32,37)(H,33,38)(H3,30,31,34)/t19-,20+,21-,22-,23+,28+/m1/s1.

What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide?

(2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide has a molecular weight of 591.56 g/mol, XLogP of 1.63, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[(2-piperidin-1-ylacetyl)amino]pentanamide is sourced from PubChem (CID 11387748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).