N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide

C26H45BN6O7 — CID 66993364

About N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide

N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide (PubChem CID 66993364) has the molecular formula C26H45BN6O7 and a molecular weight of 564.49 g/mol. Its IUPAC name is N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide
• PubChem CID: 66993364
• Molecular Formula: C26H45BN6O7
• Molecular Weight: 564.49 g/mol
• Exact Mass: 564.34
• IUPAC Name: N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC1NN1[N+](=O)[O-])NC(=O)C1CCOC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C26H45BN6O7/c1-15(2)11-21(27-39-20-13-17-12-19(25(17,3)4)26(20,5)40-27)30-23(35)18(29-22(34)16-8-10-38-14-16)7-6-9-28-24-31-32(24)33(36)37/h15-21,24,28,31H,6-14H2,1-5H3,(H,29,34)(H,30,35)/t16?,17-,18-,19-,20+,21-,24?,26-,32?/m0/s1
• InChIKey: QHQBKFLNEVJUTJ-VEUTWMCSSA-N
• XLogP: 0.97
• TPSA: 166.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	0.97
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide?

The IUPAC name of N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide (CID 66993364) is N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide.

What is the SMILES notation for N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide?

The canonical SMILES for N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide is CC(C)C[C@H](NC(=O)[C@H](CCCNC1NN1[N+](=O)[O-])NC(=O)C1CCOC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide?

The InChIKey is QHQBKFLNEVJUTJ-VEUTWMCSSA-N. The full InChI is InChI=1S/C26H45BN6O7/c1-15(2)11-21(27-39-20-13-17-12-19(25(17,3)4)26(20,5)40-27)30-23(35)18(29-22(34)16-8-10-38-14-16)7-6-9-28-24-31-32(24)33(36)37/h15-21,24,28,31H,6-14H2,1-5H3,(H,29,34)(H,30,35)/t16?,17-,18-,19-,20+,21-,24?,26-,32?/m0/s1.

What are the key properties of N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide?

N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide has a molecular weight of 564.49 g/mol, XLogP of 0.97, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-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]-5-[(1-nitrodiaziridin-3-yl)amino]-1-oxopentan-2-yl]oxolane-3-carboxamide is sourced from PubChem (CID 66993364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).