4-fluoro-3-methyl-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]benzamide

C29H44BFN6O6 — CID 123715260

IUPAC4-fluoro-3-methyl-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]benzamide
SMILESCc1cc(C(=O)N[C@@H](CCCNC2NN2[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc1F
InChIInChI=1S/C29H44BFN6O6/c1-16(2)12-24(30-42-23-15-19-14-22(28(19,4)5)29(23,6)43-30)34-26(39)21(8-7-11-32-27-35-36(27)37(40)41)33-25(38)18-9-10-20(31)17(3)13-18/h9-10,13,16,19,21-24,27,32,35H,7-8,11-12,14-15H2,1-6H3,(H,33,38)(H,34,39)/t19-,21-,22-,23+,24-,27?,29-,36?/m0/s1
InChIKeyIBZKLTKGUGVWTE-UTCZJBMGSA-N
MW602.52 g/mol
LogP2.70
Rot. Bonds13

About 4-fluoro-3-methyl-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]benzamide

4-fluoro-3-methyl-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]benzamide (PubChem CID 123715260) has the molecular formula C29H44BFN6O6 and a molecular weight of 602.52 g/mol. Its IUPAC name is 4-fluoro-3-methyl-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]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-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]benzamide
PubChem CID123715260
Molecular FormulaC29H44BFN6O6
Molecular Weight602.52 g/mol
Exact Mass602.34
IUPAC Name4-fluoro-3-methyl-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]benzamide
SMILESCc1cc(C(=O)N[C@@H](CCCNC2NN2[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc1F
InChIInChI=1S/C29H44BFN6O6/c1-16(2)12-24(30-42-23-15-19-14-22(28(19,4)5)29(23,6)43-30)34-26(39)21(8-7-11-32-27-35-36(27)37(40)41)33-25(38)18-9-10-20(31)17(3)13-18/h9-10,13,16,19,21-24,27,32,35H,7-8,11-12,14-15H2,1-6H3,(H,33,38)(H,34,39)/t19-,21-,22-,23+,24-,27?,29-,36?/m0/s1
InChIKeyIBZKLTKGUGVWTE-UTCZJBMGSA-N
XLogP2.70
TPSA156.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.52
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-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]benzamide?
The IUPAC name of 4-fluoro-3-methyl-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]benzamide (CID 123715260) is 4-fluoro-3-methyl-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]benzamide.
What is the SMILES notation for 4-fluoro-3-methyl-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]benzamide?
The canonical SMILES for 4-fluoro-3-methyl-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]benzamide is Cc1cc(C(=O)N[C@@H](CCCNC2NN2[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-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]benzamide?
The InChIKey is IBZKLTKGUGVWTE-UTCZJBMGSA-N. The full InChI is InChI=1S/C29H44BFN6O6/c1-16(2)12-24(30-42-23-15-19-14-22(28(19,4)5)29(23,6)43-30)34-26(39)21(8-7-11-32-27-35-36(27)37(40)41)33-25(38)18-9-10-20(31)17(3)13-18/h9-10,13,16,19,21-24,27,32,35H,7-8,11-12,14-15H2,1-6H3,(H,33,38)(H,34,39)/t19-,21-,22-,23+,24-,27?,29-,36?/m0/s1.
What are the key properties of 4-fluoro-3-methyl-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]benzamide?
4-fluoro-3-methyl-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]benzamide has a molecular weight of 602.52 g/mol, XLogP of 2.70, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-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]benzamide is sourced from PubChem (CID 123715260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).